Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM3VFPD)

Drug Name
Troglitazone
Synonyms
Noscal; Prelay; Resulin; Rezulin; Romglizone; Romozin; Troglitazona; Troglitazonum; Parke Davis brand of troglitazone; CS 045; GR 92132X; CS-045; GR-92132X; Resulin (TN); Rezulin (TN); Romozin (TN); Warner-Lambert brand of troglitazone; Troglitazone [USAN:BAN:INN]; Troglitazone (JAN/USAN/INN); (+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione; (+/-)-5-[4-[(6-hydroxy-2,5,7,8-tetramethylchroman-2-yl)methoxy]benzyl]-2,4-thiazolidinedione; 2,4-Thiazolidinedione, 5-[[4-[(3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]-(9CI); 5-(4-((6-hydroxy-2,5,7,8-tetramethylchroman-2-yl-methoxy)benzyl)-2,4-thiazolidinedione); 5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione; 5-[(4-{[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methyl]oxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione; 5-[[4-[(3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]-2,4-thiazolidinedione; 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione; 5-{4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione
Therapeutic Class
Antiinflammatory Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 441.55 76.99%
Number of Atoms (nAtom) 31 78.18%
Number of Heteroatoms (nHet) 7 66.21%
Number of Rings (nRing) 4 85.01%
Number of Rotatable Bonds (nRot) 5 64.02%
Number of Hydrogen Bond Acceptors (HBA) 6 78.6%
Number of Hydrogen Bond Donors (HBD) 2 73.71%
Topological Polar Surface Area (TPSA) 84.86 61.77%
n-Octanol/Water Partition Coefficient (SlogP) 4.37 79.73%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview
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ADMET Regression Property
ADMET Type Classification Endpoint Value Percentile Histogram Info
Absorption Oral Bioavailability Caco-2 NA NA ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity NA NA ⓘ
Absorption Lipophilicity & Solubility Solubility NA NA ⓘ
Distribution Protein Binding PPB 1 100% ⓘ
Distribution Tissue Distribution VDss -0.15 35.84% ⓘ
Distribution Tissue Distribution PPBR 99.91 98.17% ⓘ
Excretion Clearance & Half-life T1/2 11.75 70.24% ⓘ
Excretion Clearance & Half-life MRT NA NA ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 0.54 40.13% ⓘ
Excretion Clearance & Half-life Clearance 89.09 88.07% ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity 4995.25 82.72% ⓘ
Toxicity Acute & Repeated Dose FDAMDD 1.65 42% ⓘ
Toxicity Carcinogenicity Mouse carcinogenicity NA NA ⓘ
Toxicity Carcinogenicity Rat carcinogenicity NA NA ⓘ
Toxicity Ecotoxicity T. pyriformis toxicity NA NA ⓘ
Toxicity Ecotoxicity BCF NA NA ⓘ
Toxicity Organ Toxicity Neurotoxicity NA NA ⓘ
ADMET Classification Property
ADMET Type Classification Endpoint Value Sign Proportion Info
Absorption Oral Bioavailability Bioavailability 1 ● 77.47% ⓘ
Absorption Oral Bioavailability F50% NA ● NA ⓘ
Absorption Oral Bioavailability F30% NA ● NA ⓘ
Absorption Oral Bioavailability F20% NA ● NA ⓘ
Absorption Permeability PAMPA 1 ● 62.23% ⓘ
Absorption Permeability HIA NA ● NA ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Distribution Tissue Distribution BBB NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor 0 ● 63.39% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 1 ● 55.7% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 1 ● 32.93% ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate 1 ● 61.97% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 1 ● 33.46% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP1A2 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9i inhibitor NA ● NA ⓘ
Metabolism Hepatic Stability UGT substrate 0 ● 59.48% ⓘ
Metabolism Hepatic Stability HLM NA ● NA ⓘ
Metabolism Hepatic Stability RLM NA ● NA ⓘ
Excretion Clearance & Half-life CLp 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr NA ● NA ⓘ
Excretion Transporters OCT2 inhibitor 0 ● 63.03% ⓘ
Excretion Transporters BCRP inhibitor 1 ● 46.31% ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
Excretion Transporters OATP2B1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT1 inhibitor NA ● NA ⓘ
Excretion Transporters BSEP inhibitor NA ● NA ⓘ
Excretion Transporters MATE1 inhibitor NA ● NA ⓘ
Excretion Transporters P-gp inhibitor NA ● NA ⓘ
Excretion Transporters P-gp substrate NA ● NA ⓘ
Toxicity Acute & Repeated Dose Repeated dose toxicity NA ● NA ⓘ
Toxicity Carcinogenicity Rodents carcinogenicity NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(1μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(10μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(30μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(<1μM >10μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(<10μM >30μM) NA ● NA ⓘ
Toxicity Cellular Toxicity Mitochondrial toxicity 1 ● 23.01% ⓘ
Toxicity Cellular Toxicity MMP 1 ● 16.27% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cytotoxicity NIH3T3 0 ● 87.72% ⓘ
Toxicity Cytotoxicity CRL-7250 0 ● 89.65% ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity NA ● NA ⓘ
Toxicity Cytotoxicity HEK293 NA ● NA ⓘ
Toxicity Ecotoxicity Honey bee toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Avian toxicity (Colinus virginanus) NA ● NA ⓘ
Toxicity Ecotoxicity Avian toxicity (Anas platyrhynchos) NA ● NA ⓘ
Toxicity Ecotoxicity P. subcapitata toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Crustaceans toxicity NA ● NA ⓘ
Toxicity Ecotoxicity D. magna toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Fish toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Fathead minnow toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Bluegill sunfish toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Rainbow trout toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Sheepshead minnow toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Biodegradability NA ● NA ⓘ
Toxicity Endocrine Disruption AR 0 ● 88.77% ⓘ
Toxicity Endocrine Disruption AR-LBD 0 ● 87.76% ⓘ
Toxicity Endocrine Disruption ER-LBD 1 ● 12.59% ⓘ
Toxicity Endocrine Disruption AhR 0 ● 90.08% ⓘ
Toxicity Endocrine Disruption ARE 1 ● 19.11% ⓘ
Toxicity Endocrine Disruption ATAD5 0 ● 94.42% ⓘ
Toxicity Endocrine Disruption p53 1 ● 8.77% ⓘ
Toxicity Endocrine Disruption PPAR-γ 1 ● 9.12% ⓘ
Toxicity Endocrine Disruption ER NA ● NA ⓘ
Toxicity Endocrine Disruption Aromatase NA ● NA ⓘ
Toxicity Endocrine Disruption HSE NA ● NA ⓘ
Toxicity Endocrine Disruption TR NA ● NA ⓘ
Toxicity Endocrine Disruption GR NA ● NA ⓘ
Toxicity Genotoxicity Ames mutagenesis NA ● NA ⓘ
Toxicity Genotoxicity Micronucleus NA ● NA ⓘ
Toxicity Organ Toxicity DILI 1 ● 55.48% ⓘ
Toxicity Organ Toxicity Respiratory toxicity 1 ● 89.23% ⓘ
Toxicity Organ Toxicity Nephrotoxicity 0 ● 72.91% ⓘ
Toxicity Organ Toxicity Ototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity 0 ● 55.25% ⓘ
Toxicity Photoinduced Toxicity Photoallergy 0 ● 58.35% ⓘ
Toxicity Photoinduced Toxicity Phototoxicity NA ● NA ⓘ
Toxicity Reproductive Toxicity Reproductive toxicity NA ● NA ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity 0 ● 88.25% ⓘ
Toxicity Skin & Eye Toxicity Eye corrosion NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Eye irritation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin corrosion NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin irritation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin sensitisation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Acute dermal toxicity NA ● NA ⓘ
Frequency Distribution Histogram
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