Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM25FL8)

Drug Name
Methimazole
Synonyms
methimazole; 60-56-0; thiamazole; Tapazole; 2-Mercapto-1-methylimidazole; Mercazolyl; 1-Methylimidazole-2-thiol; Thymidazole; Mercazole; Methimazol; Thymidazol; Thiamazol; Metazolo; Thycapzol; Metothyrine; Metothyrin; Merkazolil; Mercaptazole; Strumazol; Favistan; Basolan; Thycapsol; Metotirin; Danantizol; Thacapzol; Merkastan; Frentirox; Metizol; Tiamazol; Mercasolyl; 1-Methyl-1H-imidazole-2-thiol; Methylmercaptoimidazole; 1-Methyl-2-mercaptoimidazole; Methiamazole; Usaf el-30; Methimazolum; Mercazolylum; Tapuzole; Metimazol; Thimazole; Basolan; MMZ; Mercazol; Methamazole; Methizol; Methymazol; Metisol; Strumazole; Thiamazole; Thiamazolum; Thimazol; Thyrozol; Tiamazolo; Tirodril; EliLilly Brand of Methimazole; Estedi Brand of Methimazole; Henning Berlin Brand of Methimazole; Hexal Brand of Methimazole; Jones Brand of Methimazole; Merck Brand of Methimazole; Nourypharma Brand of Methimazole; Philopharm Brand of Methimazole; Sanofi Synthelabo Brand of Methimazole; Temmler Brand of Methimazole; Thiamazol Henning; Thiamazol Hexal; Tiamazolo [DCIT]; M0868; Henning, Thiamazol; Hexal, Thiamazol; Methimazole (USP); Methimazole [USAN:BAN]; Tapazole (TN); Thiamazol [INN-French]; Thiamazolum [INN-Latin]; Tiamazol [INN-Spanish]; Mestinon, Regonol, Pyridostigmine Bromide;Thiamazole (JP15/INN); N-Methyl-2-mercaptoimidazole; 1 Methyl 2 mercaptoimidazole; 1,3-Dihydro-1-Methyl-2H-Imidazol-2-Thione; 1,3-Dihydro-1-methyl-2H-imidazole-2-thione; 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE; 1-Methyl-1,3-dihydroimidazole-2-thione; 1-Methyl-2-Imidazolethione; 1-Methyl-2-imidazolethiol; 1-Methyl-imidazole-2-thiol; 1-Methylimidazole-2(3H)-thione; 1-Metylo 2 merkaptoimidazolem; 1-Metylo 2 merkaptoimidazolem [Polish]; 2-Mercaptomethylimidazole; 3-methyl-1H-imidazole-2-thione
Therapeutic Class
Antithyroid Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 114.17 2.8%
Number of Atoms (nAtom) 7 3.01%
Number of Heteroatoms (nHet) 3 20.48%
Number of Rings (nRing) 1 21.11%
Number of Rotatable Bonds (nRot) 0 7.28%
Number of Hydrogen Bond Acceptors (HBA) 2 21.65%
Number of Hydrogen Bond Donors (HBD) 1 47.86%
Topological Polar Surface Area (TPSA) 20.72 6.44%
n-Octanol/Water Partition Coefficient (SlogP) 1.08 23.67%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview
Download Endpoint Information
ADMET Regression Property
ADMET Type Classification Endpoint Value Percentile Histogram Info
Absorption Oral Bioavailability Caco-2 -4.32 89.27% ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity -0.42 7% ⓘ
Absorption Lipophilicity & Solubility Solubility NA NA ⓘ
Distribution Protein Binding PPB 0 2.69% ⓘ
Distribution Tissue Distribution VDss -0.07 41.12% ⓘ
Distribution Tissue Distribution PPBR 18.99 1.22% ⓘ
Excretion Clearance & Half-life T1/2 2.4 30.51% ⓘ
Excretion Clearance & Half-life MRT 3.8 47.35% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 0.57 41.34% ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD 2.06 57.25% ⓘ
Toxicity Carcinogenicity Mouse carcinogenicity NA NA ⓘ
Toxicity Carcinogenicity Rat carcinogenicity 2 82.05% ⓘ
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 F50% 1 ● 58.79% ⓘ
Absorption Oral Bioavailability F30% 1 ● 71.09% ⓘ
Absorption Oral Bioavailability F20% 1 ● 78.64% ⓘ
Absorption Oral Bioavailability Bioavailability 1 ● 77.47% ⓘ
Absorption Permeability HIA 1 ● 88.93% ⓘ
Absorption Permeability PAMPA 1 ● 62.23% ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Distribution Tissue Distribution BBB NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor 0 ● 60.67% ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 0 ● 82.45% ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor 1 ● 36.61% ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor 0 ● 81.65% ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor 0 ● 78.08% ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor 0 ● 70.02% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 0 ● 44.3% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 0 ● 67.07% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 0 ● 66.54% ⓘ
Metabolism CYP450 Enzymes CYP2C9i inhibitor 0 ● 80.43% ⓘ
Metabolism CYP450 Enzymes CYP1A2 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate NA ● NA ⓘ
Metabolism Hepatic Stability HLM NA ● NA ⓘ
Metabolism Hepatic Stability RLM NA ● NA ⓘ
Metabolism Hepatic Stability UGT substrate NA ● NA ⓘ
Excretion Clearance & Half-life CLp 0 ● 6.46% ⓘ
Excretion Clearance & Half-life CLr NA ● NA ⓘ
Excretion Transporters OATP1B1 inhibitor 1 ● 90.71% ⓘ
Excretion Transporters OATP1B3 inhibitor 1 ● 93.59% ⓘ
Excretion Transporters P-gp inhibitor 0 ● 67.51% ⓘ
Excretion Transporters OATP2B1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT2 inhibitor NA ● NA ⓘ
Excretion Transporters BCRP inhibitor NA ● NA ⓘ
Excretion Transporters BSEP inhibitor NA ● NA ⓘ
Excretion Transporters MATE1 inhibitor NA ● NA ⓘ
Excretion Transporters P-gp substrate NA ● NA ⓘ
Toxicity Acute & Repeated Dose Repeated dose toxicity 1 ● 53.42% ⓘ
Toxicity Carcinogenicity Rodents carcinogenicity 1 ● 37.1% ⓘ
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 0 ● 76.99% ⓘ
Toxicity Cellular Toxicity MMP 0 ● 83.73% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cytotoxicity HEK293 0 ● 86.03% ⓘ
Toxicity Cytotoxicity NIH3T3 0 ● 87.72% ⓘ
Toxicity Cytotoxicity CRL-7250 0 ● 89.65% ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity 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 ER 0 ● 91.58% ⓘ
Toxicity Endocrine Disruption AR-LBD 0 ● 87.76% ⓘ
Toxicity Endocrine Disruption ER-LBD 0 ● 87.41% ⓘ
Toxicity Endocrine Disruption Aromatase 0 ● 85.82% ⓘ
Toxicity Endocrine Disruption AhR 0 ● 90.08% ⓘ
Toxicity Endocrine Disruption ARE 0 ● 80.89% ⓘ
Toxicity Endocrine Disruption ATAD5 0 ● 94.42% ⓘ
Toxicity Endocrine Disruption p53 0 ● 91.23% ⓘ
Toxicity Endocrine Disruption PPAR-γ 0 ● 90.88% ⓘ
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 Nephrotoxicity 0 ● 72.91% ⓘ
Toxicity Organ Toxicity Ototoxicity 1 ● 62.27% ⓘ
Toxicity Organ Toxicity Respiratory toxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Phototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoallergy NA ● NA ⓘ
Toxicity Reproductive Toxicity Reproductive toxicity NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Eye corrosion 0 ● 93.33% ⓘ
Toxicity Skin & Eye Toxicity Eye irritation 0 ● 72.82% ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity 0 ● 88.25% ⓘ
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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