molecule_id,generation,smiles,parent,parents,parent_smiles,operation,operation_detail,status,qed,sa_score,admet_score,admet_risk_flags,admet_failed,total_score,passes_filters,MW,LogP,TPSA,HBD,HBA,RotatableBonds,RingCount,admet_predictions_json,baseline_seed_ids,baseline_total_score,delta_total_vs_baseline
GA_g4_0085,4,CCCNC(=O)c1ccc(F)cc1,GA_g2_0040,,O=C(NCCCO)c1ccc(F)cc1,mutation,"{""child_canonical_smiles"": ""CCCNC(=O)c1ccc(F)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_6"", ""parent_ids"": [""GA_g2_0040""], ""parent_smiles"": [""O=C(NCCCO)c1ccc(F)cc1""]}",evaluated,0.7584175298787851,1.3219782115472896,0.8966072292877706,high_CYP1A2_Veith;high_DILI;high_Skin_Reaction,False,0.8841337964395461,True,181.20999999999998,1.9655,29.1,1,1,3,1,"{""AMES"": 0.0984070748090744, ""AMES_drugbank_approved_percentile"": 26.99472759226714, ""BBB_Martins"": 0.9812823534011841, ""BBB_Martins_drugbank_approved_percentile"": 90.75571177504395, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9477367401123047, ""Bioavailability_Ma_drugbank_approved_percentile"": 95.1493848857645, ""CYP1A2_Veith"": 0.7352647185325623, ""CYP1A2_Veith_drugbank_approved_percentile"": 88.6115992970123, ""CYP2C19_Veith"": 0.26474446058273315, ""CYP2C19_Veith_drugbank_approved_percentile"": 71.31810193321617, ""CYP2C9_Substrate_CarbonMangels"": 0.29528769850730896, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 86.88927943760984, ""CYP2C9_Veith"": 0.03884390741586685, ""CYP2C9_Veith_drugbank_approved_percentile"": 51.59929701230229, ""CYP2D6_Substrate_CarbonMangels"": 0.2734455168247223, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 75.00878734622145, ""CYP2D6_Veith"": 0.02371995709836483, ""CYP2D6_Veith_drugbank_approved_percentile"": 37.85588752196837, ""CYP3A4_Substrate_CarbonMangels"": 0.4086870551109314, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 47.065026362038665, ""CYP3A4_Veith"": 0.0041394541040062904, ""CYP3A4_Veith_drugbank_approved_percentile"": 27.87346221441125, ""Caco2_Wang"": -4.071127414703369, ""Caco2_Wang_drugbank_approved_percentile"": 97.3286467486819, ""Carcinogens_Lagunin"": 0.15791666507720947, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 48.154657293497365, ""Clearance_Hepatocyte_AZ"": 68.63569641113281, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 74.13005272407733, ""Clearance_Microsome_AZ"": 25.50035285949707, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 50.05272407732865, ""ClinTox"": 0.0396416112780571, ""ClinTox_drugbank_approved_percentile"": 26.08084358523726, ""DILI"": 0.5118540525436401, ""DILI_drugbank_approved_percentile"": 56.098418277680146, ""HIA_Hou"": 0.999986469745636, ""HIA_Hou_drugbank_approved_percentile"": 88.57644991212655, ""Half_Life_Obach"": 20.802804946899414, ""Half_Life_Obach_drugbank_approved_percentile"": 59.191564147627425, ""HydrationFreeEnergy_FreeSolv"": -6.780693054199219, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 88.89279437609842, ""LD50_Zhu"": 2.3379127979278564, ""LD50_Zhu_drugbank_approved_percentile"": 43.12829525483304, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.7080633640289307, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 56.90685413005273, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.012490463443100452, ""NR-AR-LBD"": 0.002316133351996541, ""NR-AR-LBD_drugbank_approved_percentile"": 13.673110720562391, ""NR-AR_drugbank_approved_percentile"": 24.88576449912127, ""NR-AhR"": 0.03363528475165367, ""NR-AhR_drugbank_approved_percentile"": 56.76625659050967, ""NR-Aromatase"": 0.005643260665237904, ""NR-Aromatase_drugbank_approved_percentile"": 31.634446397188054, ""NR-ER"": 0.08551546931266785, ""NR-ER-LBD"": 0.0046930136159062386, ""NR-ER-LBD_drugbank_approved_percentile"": 17.258347978910372, ""NR-ER_drugbank_approved_percentile"": 48.26010544815466, ""NR-PPAR-gamma"": 0.003562468569725752, ""NR-PPAR-gamma_drugbank_approved_percentile"": 39.64850615114236, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9812113046646118, ""PAMPA_NCATS_drugbank_approved_percentile"": 93.53251318101934, ""PPBR_AZ"": 54.0569953918457, ""PPBR_AZ_drugbank_approved_percentile"": 31.318101933216173, ""Pgp_Broccatelli"": 0.011203895322978497, ""Pgp_Broccatelli_drugbank_approved_percentile"": 33.98945518453427, ""QED"": 0.7584175298787851, ""QED_drugbank_approved_percentile"": 83.40949033391917, ""SR-ARE"": 0.02049979567527771, ""SR-ARE_drugbank_approved_percentile"": 10.263620386643234, ""SR-ATAD5"": 0.005013955291360617, ""SR-ATAD5_drugbank_approved_percentile"": 38.4182776801406, ""SR-HSE"": 0.006145860068500042, ""SR-HSE_drugbank_approved_percentile"": 31.45869947275923, ""SR-MMP"": 0.010989909060299397, ""SR-MMP_drugbank_approved_percentile"": 36.44991212653779, ""SR-p53"": 0.0033718054182827473, ""SR-p53_drugbank_approved_percentile"": 15.360281195079088, ""Skin_Reaction"": 0.5395366549491882, ""Skin_Reaction_drugbank_approved_percentile"": 52.337434094903344, ""Solubility_AqSolDB"": -2.0705575942993164, ""Solubility_AqSolDB_drugbank_approved_percentile"": 70.08787346221442, ""VDss_Lombardo"": 1.1765800714492798, ""VDss_Lombardo_drugbank_approved_percentile"": 47.873462214411255, ""hERG"": 0.10138945281505585, ""hERG_drugbank_approved_percentile"": 31.739894551845346, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.9655, ""logP_drugbank_approved_percentile"": 44.07732864674868, ""molecular_weight"": 181.20999999999998, ""molecular_weight_drugbank_approved_percentile"": 14.657293497363797, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.1, ""tpsa_drugbank_approved_percentile"": 14.253075571177506}",N-Propylbenzamide,0.8822355024152155,0.0018982940243306157
GA_g2_0033,2,CCCc1ccc(CC(=O)O)cc1,GA_g1_0010,,CCCc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(CC(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_6_at_8"", ""parent_ids"": [""GA_g1_0010""], ""parent_smiles"": [""CCCc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7674642579189384,1.4783089807780563,0.8963083333715245,high_DILI,False,0.8819184539197524,True,178.231,2.2662000000000004,37.3,1,1,4,1,"{""AMES"": 0.06084125488996506, ""AMES_drugbank_approved_percentile"": 16.485061511423552, ""BBB_Martins"": 0.5850590467453003, ""BBB_Martins_drugbank_approved_percentile"": 39.26186291739895, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9026586413383484, ""Bioavailability_Ma_drugbank_approved_percentile"": 80.03514938488577, ""CYP1A2_Veith"": 0.027431046590209007, ""CYP1A2_Veith_drugbank_approved_percentile"": 40.421792618629176, ""CYP2C19_Veith"": 0.05266093462705612, ""CYP2C19_Veith_drugbank_approved_percentile"": 40.73813708260106, ""CYP2C9_Substrate_CarbonMangels"": 0.4203333258628845, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 95.85237258347979, ""CYP2C9_Veith"": 0.04671241715550423, ""CYP2C9_Veith_drugbank_approved_percentile"": 54.62214411247804, ""CYP2D6_Substrate_CarbonMangels"": 0.08868326991796494, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 44.147627416520216, ""CYP2D6_Veith"": 0.017863545566797256, ""CYP2D6_Veith_drugbank_approved_percentile"": 33.427065026362044, ""CYP3A4_Substrate_CarbonMangels"": 0.3180500864982605, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 39.08611599297013, ""CYP3A4_Veith"": 0.0034962818026542664, ""CYP3A4_Veith_drugbank_approved_percentile"": 26.502636203866434, ""Caco2_Wang"": -4.567879676818848, ""Caco2_Wang_drugbank_approved_percentile"": 76.62565905096662, ""Carcinogens_Lagunin"": 0.31518179178237915, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 79.05096660808437, ""Clearance_Hepatocyte_AZ"": 39.211997985839844, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 56.27416520210897, ""Clearance_Microsome_AZ"": 3.4247424602508545, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 27.662565905096663, ""ClinTox"": 0.09011100232601166, ""ClinTox_drugbank_approved_percentile"": 48.1195079086116, ""DILI"": 0.567334771156311, ""DILI_drugbank_approved_percentile"": 58.48857644991213, ""HIA_Hou"": 0.9786618947982788, ""HIA_Hou_drugbank_approved_percentile"": 35.64147627416521, ""Half_Life_Obach"": -18.010601043701172, ""Half_Life_Obach_drugbank_approved_percentile"": 2.5307557117750443, ""HydrationFreeEnergy_FreeSolv"": -7.9237961769104, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 84.04217926186293, ""LD50_Zhu"": 2.0589993000030518, ""LD50_Zhu_drugbank_approved_percentile"": 26.256590509666083, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.4363992214202881, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 37.08260105448155, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.02280665561556816, ""NR-AR-LBD"": 0.011390269733965397, ""NR-AR-LBD_drugbank_approved_percentile"": 50.650263620386646, ""NR-AR_drugbank_approved_percentile"": 45.659050966608085, ""NR-AhR"": 0.008376223966479301, ""NR-AhR_drugbank_approved_percentile"": 36.30931458699473, ""NR-Aromatase"": 0.009665986523032188, ""NR-Aromatase_drugbank_approved_percentile"": 39.82425307557118, ""NR-ER"": 0.10207100212574005, ""NR-ER-LBD"": 0.03174770623445511, ""NR-ER-LBD_drugbank_approved_percentile"": 65.16695957820738, ""NR-ER_drugbank_approved_percentile"": 57.85588752196837, ""NR-PPAR-gamma"": 0.10958286374807358, ""NR-PPAR-gamma_drugbank_approved_percentile"": 89.10369068541301, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5079333186149597, ""PAMPA_NCATS_drugbank_approved_percentile"": 34.55184534270651, ""PPBR_AZ"": 79.73152160644531, ""PPBR_AZ_drugbank_approved_percentile"": 55.67662565905097, ""Pgp_Broccatelli"": 0.02869701385498047, ""Pgp_Broccatelli_drugbank_approved_percentile"": 41.15992970123023, ""QED"": 0.7674642579189384, ""QED_drugbank_approved_percentile"": 84.4639718804921, ""SR-ARE"": 0.0828905999660492, ""SR-ARE_drugbank_approved_percentile"": 39.57820738137083, ""SR-ATAD5"": 0.008819974027574062, ""SR-ATAD5_drugbank_approved_percentile"": 48.2249560632689, ""SR-HSE"": 0.019193876534700394, ""SR-HSE_drugbank_approved_percentile"": 54.02460456942004, ""SR-MMP"": 0.025630393996834755, ""SR-MMP_drugbank_approved_percentile"": 45.4481546572935, ""SR-p53"": 0.023085638880729675, ""SR-p53_drugbank_approved_percentile"": 44.88576449912127, ""Skin_Reaction"": 0.4595614969730377, ""Skin_Reaction_drugbank_approved_percentile"": 41.75746924428823, ""Solubility_AqSolDB"": -2.549147129058838, ""Solubility_AqSolDB_drugbank_approved_percentile"": 60.597539543058005, ""VDss_Lombardo"": -2.9506027698516846, ""VDss_Lombardo_drugbank_approved_percentile"": 10.193321616871705, ""hERG"": 0.06377610564231873, ""hERG_drugbank_approved_percentile"": 27.065026362038665, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.2662000000000004, ""logP_drugbank_approved_percentile"": 48.295254833040424, ""molecular_weight"": 178.231, ""molecular_weight_drugbank_approved_percentile"": 13.884007029876978, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}",Ibuprofen,0.8793941100848328,0.002524343834919618
GA_g1_0006,1,c1cnc2cccnc2c1,Quinoline,,c1ccc2ncccc2c1,mutation,"{""child_canonical_smiles"": ""c1cnc2cccnc2c1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_9_6_to_7"", ""parent_ids"": [""Quinoline""], ""parent_smiles"": [""c1ccc2ncccc2c1""]}",evaluated,0.5412819114011972,1.606097058983206,0.9086080699495075,high_CYP1A2_Veith;high_DILI,False,0.8273580799113776,True,130.14999999999998,1.6298000000000001,25.78,0,2,0,2,"{""AMES"": 0.12415188550949097, ""AMES_drugbank_approved_percentile"": 32.79437609841828, ""BBB_Martins"": 0.9759880304336548, ""BBB_Martins_drugbank_approved_percentile"": 87.87346221441126, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9610711336135864, ""Bioavailability_Ma_drugbank_approved_percentile"": 98.24253075571178, ""CYP1A2_Veith"": 0.749236524105072, ""CYP1A2_Veith_drugbank_approved_percentile"": 89.06854130052724, ""CYP2C19_Veith"": 0.10219506919384003, ""CYP2C19_Veith_drugbank_approved_percentile"": 52.26713532513182, ""CYP2C9_Substrate_CarbonMangels"": 0.13583260774612427, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 51.31810193321618, ""CYP2C9_Veith"": 0.0060941600240767, ""CYP2C9_Veith_drugbank_approved_percentile"": 24.956063268892798, ""CYP2D6_Substrate_CarbonMangels"": 0.08237141370773315, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.31985940246046, ""CYP2D6_Veith"": 0.010870745405554771, ""CYP2D6_Veith_drugbank_approved_percentile"": 26.115992970123024, ""CYP3A4_Substrate_CarbonMangels"": 0.15628045797348022, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 22.214411247803167, ""CYP3A4_Veith"": 0.006612046156078577, ""CYP3A4_Veith_drugbank_approved_percentile"": 31.3884007029877, ""Caco2_Wang"": -4.222115516662598, ""Caco2_Wang_drugbank_approved_percentile"": 94.93848857644993, ""Carcinogens_Lagunin"": 0.1326432228088379, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 40.98418277680141, ""Clearance_Hepatocyte_AZ"": 65.1728286743164, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 72.54833040421794, ""Clearance_Microsome_AZ"": 14.267873764038086, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 38.523725834797894, ""ClinTox"": 0.04403992369771004, ""ClinTox_drugbank_approved_percentile"": 28.892794376098422, ""DILI"": 0.5936909914016724, ""DILI_drugbank_approved_percentile"": 60.21089630931459, ""HIA_Hou"": 0.9999984502792358, ""HIA_Hou_drugbank_approved_percentile"": 96.94200351493849, ""Half_Life_Obach"": 6.81500244140625, ""Half_Life_Obach_drugbank_approved_percentile"": 34.376098418277685, ""HydrationFreeEnergy_FreeSolv"": -6.258669376373291, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 90.26362038664324, ""LD50_Zhu"": 2.402820110321045, ""LD50_Zhu_drugbank_approved_percentile"": 47.27592267135326, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.8041204214096069, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 42.91739894551846, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.008528320118784904, ""NR-AR-LBD"": 0.0012921008747071028, ""NR-AR-LBD_drugbank_approved_percentile"": 7.4165202108963095, ""NR-AR_drugbank_approved_percentile"": 14.727592267135327, ""NR-AhR"": 0.05364023521542549, ""NR-AhR_drugbank_approved_percentile"": 63.690685413005276, ""NR-Aromatase"": 0.007213599979877472, ""NR-Aromatase_drugbank_approved_percentile"": 35.18453427065027, ""NR-ER"": 0.03664207458496094, ""NR-ER-LBD"": 0.0018182002240791917, ""NR-ER-LBD_drugbank_approved_percentile"": 5.30755711775044, ""NR-ER_drugbank_approved_percentile"": 10.474516695957822, ""NR-PPAR-gamma"": 0.0010581470560282469, ""NR-PPAR-gamma_drugbank_approved_percentile"": 19.226713532513184, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9475798606872559, ""PAMPA_NCATS_drugbank_approved_percentile"": 77.64499121265379, ""PPBR_AZ"": 34.67289733886719, ""PPBR_AZ_drugbank_approved_percentile"": 17.398945518453427, ""Pgp_Broccatelli"": 0.0005197498248890042, ""Pgp_Broccatelli_drugbank_approved_percentile"": 9.420035149384887, ""QED"": 0.5412819114011972, ""QED_drugbank_approved_percentile"": 52.196836555360285, ""SR-ARE"": 0.013894269242882729, ""SR-ARE_drugbank_approved_percentile"": 5.553602811950792, ""SR-ATAD5"": 0.005864211358129978, ""SR-ATAD5_drugbank_approved_percentile"": 40.98418277680141, ""SR-HSE"": 0.011982912197709084, ""SR-HSE_drugbank_approved_percentile"": 44.49912126537786, ""SR-MMP"": 0.00147878413554281, ""SR-MMP_drugbank_approved_percentile"": 16.063268892794376, ""SR-p53"": 0.0021180291660130024, ""SR-p53_drugbank_approved_percentile"": 10.333919156414764, ""Skin_Reaction"": 0.4292941689491272, ""Skin_Reaction_drugbank_approved_percentile"": 37.85588752196837, ""Solubility_AqSolDB"": -0.21953001618385315, ""Solubility_AqSolDB_drugbank_approved_percentile"": 92.19683655536029, ""VDss_Lombardo"": 0.8187017440795898, ""VDss_Lombardo_drugbank_approved_percentile"": 44.04217926186292, ""hERG"": 0.03135218471288681, ""hERG_drugbank_approved_percentile"": 18.699472759226715, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 1.6298000000000001, ""logP_drugbank_approved_percentile"": 39.5079086115993, ""molecular_weight"": 130.14999999999998, ""molecular_weight_drugbank_approved_percentile"": 6.291739894551846, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 25.78, ""tpsa_drugbank_approved_percentile"": 12.355008787346222}",Quinoline,0.8121503040671364,0.015207775844241156
GA_g1_0018,1,CC(=O)Nc1ccc(O)nc1,Acetaminophen,,CC(=O)Nc1ccc(O)cc1,mutation,"{""child_canonical_smiles"": ""CC(=O)Nc1ccc(O)nc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_9_6_to_7"", ""parent_ids"": [""Acetaminophen""], ""parent_smiles"": [""CC(=O)Nc1ccc(O)cc1""]}",evaluated,0.6236130608942375,2.2939418747587688,0.9039721174588151,high_DILI;low_PAMPA_NCATS,False,0.8267478882256161,True,152.15299999999996,0.7455999999999996,62.22,2,3,1,1,"{""AMES"": 0.08872181177139282, ""AMES_drugbank_approved_percentile"": 24.81546572934974, ""BBB_Martins"": 0.6271783113479614, ""BBB_Martins_drugbank_approved_percentile"": 42.39015817223199, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8843975067138672, ""Bioavailability_Ma_drugbank_approved_percentile"": 73.1810193321617, ""CYP1A2_Veith"": 0.02883836068212986, ""CYP1A2_Veith_drugbank_approved_percentile"": 40.91388400702988, ""CYP2C19_Veith"": 0.01151257287710905, ""CYP2C19_Veith_drugbank_approved_percentile"": 17.574692442882252, ""CYP2C9_Substrate_CarbonMangels"": 0.1574171781539917, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 58.66432337434095, ""CYP2C9_Veith"": 0.006335110869258642, ""CYP2C9_Veith_drugbank_approved_percentile"": 25.342706502636204, ""CYP2D6_Substrate_CarbonMangels"": 0.039116017520427704, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 26.045694200351495, ""CYP2D6_Veith"": 0.006115686614066362, ""CYP2D6_Veith_drugbank_approved_percentile"": 18.488576449912127, ""CYP3A4_Substrate_CarbonMangels"": 0.1369256228208542, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 20.281195079086118, ""CYP3A4_Veith"": 0.0010004863142967224, ""CYP3A4_Veith_drugbank_approved_percentile"": 18.066783831282955, ""Caco2_Wang"": -4.6969194412231445, ""Caco2_Wang_drugbank_approved_percentile"": 66.85413005272409, ""Carcinogens_Lagunin"": 0.18373484909534454, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 54.76274165202109, ""Clearance_Hepatocyte_AZ"": 53.066139221191406, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 65.94024604569421, ""Clearance_Microsome_AZ"": -1.4902763366699219, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 22.917398945518457, ""ClinTox"": 0.12240020185709, ""ClinTox_drugbank_approved_percentile"": 56.344463971880494, ""DILI"": 0.6298278570175171, ""DILI_drugbank_approved_percentile"": 62.00351493848858, ""HIA_Hou"": 0.9907194375991821, ""HIA_Hou_drugbank_approved_percentile"": 40.07029876977153, ""Half_Life_Obach"": -11.764636993408203, ""Half_Life_Obach_drugbank_approved_percentile"": 6.362038664323375, ""HydrationFreeEnergy_FreeSolv"": -12.485346794128418, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 51.14235500878735, ""LD50_Zhu"": 1.6023626327514648, ""LD50_Zhu_drugbank_approved_percentile"": 7.732864674868191, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.08694486320018768, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 29.209138840070302, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.021134771406650543, ""NR-AR-LBD"": 0.0057547190226614475, ""NR-AR-LBD_drugbank_approved_percentile"": 31.3884007029877, ""NR-AR_drugbank_approved_percentile"": 42.81195079086116, ""NR-AhR"": 0.08308470249176025, ""NR-AhR_drugbank_approved_percentile"": 69.10369068541301, ""NR-Aromatase"": 0.003948329482227564, ""NR-Aromatase_drugbank_approved_percentile"": 26.678383128295255, ""NR-ER"": 0.0971192866563797, ""NR-ER-LBD"": 0.014295431785285473, ""NR-ER-LBD_drugbank_approved_percentile"": 45.76449912126538, ""NR-ER_drugbank_approved_percentile"": 55.289982425307564, ""NR-PPAR-gamma"": 0.0028238806407898664, ""NR-PPAR-gamma_drugbank_approved_percentile"": 35.289982425307564, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.34986644983291626, ""PAMPA_NCATS_drugbank_approved_percentile"": 28.049209138840073, ""PPBR_AZ"": 37.45366668701172, ""PPBR_AZ_drugbank_approved_percentile"": 18.980667838312833, ""Pgp_Broccatelli"": 0.0018612841377034783, ""Pgp_Broccatelli_drugbank_approved_percentile"": 18.910369068541304, ""QED"": 0.6236130608942375, ""QED_drugbank_approved_percentile"": 63.40949033391916, ""SR-ARE"": 0.055549878627061844, ""SR-ARE_drugbank_approved_percentile"": 30.017574692442885, ""SR-ATAD5"": 0.008750583976507187, ""SR-ATAD5_drugbank_approved_percentile"": 47.94376098418278, ""SR-HSE"": 0.009750849567353725, ""SR-HSE_drugbank_approved_percentile"": 40.84358523725835, ""SR-MMP"": 0.017083298414945602, ""SR-MMP_drugbank_approved_percentile"": 40.91388400702988, ""SR-p53"": 0.016763539984822273, ""SR-p53_drugbank_approved_percentile"": 38.48857644991213, ""Skin_Reaction"": 0.3770906329154968, ""Skin_Reaction_drugbank_approved_percentile"": 30.966608084358526, ""Solubility_AqSolDB"": -0.9052726626396179, ""Solubility_AqSolDB_drugbank_approved_percentile"": 84.67486818980669, ""VDss_Lombardo"": -1.856689691543579, ""VDss_Lombardo_drugbank_approved_percentile"": 18.73462214411248, ""hERG"": 0.024238096550107002, ""hERG_drugbank_approved_percentile"": 15.008787346221443, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.7455999999999996, ""logP_drugbank_approved_percentile"": 29.560632688927946, ""molecular_weight"": 152.15299999999996, ""molecular_weight_drugbank_approved_percentile"": 10.017574692442883, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 62.22, ""tpsa_drugbank_approved_percentile"": 40.03514938488577}",Acetaminophen,0.8151676571722415,0.011580231053374579