Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMUTEX3)

Drug Name
Amiodarone
Synonyms
Amidorone; Aminodarone; Amiobeta; Amiodarex; Amiodarona; Amiodarons; Amiodaronum; Amiohexal; Amjodaronum; Ancar; Aratac;Arycor; Braxan; Corbionax; Cordarex; Cordarone; Kordaron; Labaz; Ortacrone; Pacerone; Rytmarone; Sedacoron; Sedacorone; Tachydaron; ASTA Medica Brand of Amiodarone Hydrochloride; Alphapharm Brand of Amiodarone Hydrochloride; Amiodarone Base; Armstrong Brand of Amiodarone Hydrochloride; Berenguer Infale Brand of Amiodarone Hydrochloride; Betapharm Brand of Amiodarone Hydrochloride; Cordarone Intravenous; G Gam Brand of Amiodarone Hydrochloride; Hexal Brand of Amiodarone Hydrochloride; Leurquin Brand of Amiodarone Hydrochloride; Pharma Investi Brand of Amiodarone Hydrochloride; Sanofi Winthrop Brand of Amiodarone Hydrochloride; Wyeth Brand of Amiodarone Hydrochloride; Ethylaminoethoxy)benzoyl]benzofuran; L 3428; L3428; SKF 33134A; Amio-Aqueous IV; Amiodarona [INN-Spanish]; Amiodaronum [INN-Latin]; Aratac (TN); Arycor (TN); Atlansil (TN); Cordarone (TN); L-3428; Pacerone (TN); Pms-Amiodarone; SKF 33134-A; Amiodarone (USAN/INN); Amiodarone [USAN:BAN:INN]; Ketone, 2-butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl; Ketone, 2-butyl-3-benzofuranyl 4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl (7CI,8CI); (2-Butyl-3-benzofuranyl)(4-(2-(diethylamino)ethoxy)-3,5-diidophenyl)methanone; (2-butyl-1-benzofuran-3-yl)(4-{[2-(diethylamino)ethyl]oxy}-3,5-diiodophenyl)methanone; (2-butyl-1-benzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodophenyl]methanone; (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone; (2-butylbenzofuran-3-yl)-[4-(2-diethylaminoethoxy)-3,5-diiodo-phenyl]-methanone; (2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-diiodophenoxy}ethyl)diethylamine; 2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran; 2-Butyl-3-(3,5-diiodo-4-(beta-diethylaminoethoxy)benzoyl)benzofuran; 2-Butyl-3-(4'-beta-N-diethylaminoethoxy-3',5'-diiodobenzoyl)benzofuran; 2-Butyl-3-[3,5-diiodo-4-(2-di; 2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone; 2-Butyl-3-benzofuranyl p-((2-diethylamino)ethoxy)-m,m-diiodophenyl ketone; 2-Butyl-3-benzofuranyl p-[(2-diethylamino)ethoxy]-m,m-diiodophenyl ketone; 2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran
Therapeutic Class
Antiarrhythmic Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 645.32 94.91%
Number of Atoms (nAtom) 31 78.18%
Number of Heteroatoms (nHet) 6 55.87%
Number of Rings (nRing) 3 64.07%
Number of Rotatable Bonds (nRot) 11 93.57%
Number of Hydrogen Bond Acceptors (HBA) 4 54.46%
Number of Hydrogen Bond Donors (HBD) 0 17.5%
Topological Polar Surface Area (TPSA) 42.68 22.16%
n-Octanol/Water Partition Coefficient (SlogP) 6.94 97.98%

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 0.99 80.71% ⓘ
Distribution Tissue Distribution VDss 1.8 96.88% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 820 99.81% ⓘ
Excretion Clearance & Half-life MRT 620 99.56% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 0.28 24.97% ⓘ
Excretion Clearance & Half-life Clearance 11 40.35% ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD 1.38 32.3% ⓘ
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 F50% 0 ● 41.21% ⓘ
Absorption Oral Bioavailability F30% 1 ● 71.09% ⓘ
Absorption Oral Bioavailability F20% 1 ● 78.64% ⓘ
Absorption Oral Bioavailability Bioavailability 1 ● 77.47% ⓘ
Absorption Permeability HIA NA ● NA ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Absorption Permeability PAMPA NA ● NA ⓘ
Distribution Tissue Distribution BBB 0 ● 30.27% ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 0 ● 82.45% ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor 0 ● 78.08% ⓘ
Metabolism CYP450 Enzymes CYP1A2 substrate 1 ● 64% ⓘ
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 CYP2B6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor 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 0 ● 6.46% ⓘ
Excretion Clearance & Half-life CLr 1 ● 56.62% ⓘ
Excretion Transporters OCT1 inhibitor 0 ● 72.23% ⓘ
Excretion Transporters BCRP inhibitor 1 ● 46.31% ⓘ
Excretion Transporters BSEP inhibitor 1 ● 38.93% ⓘ
Excretion Transporters MATE1 inhibitor 0 ● 90.91% ⓘ
Excretion Transporters P-gp inhibitor 1 ● 32.49% ⓘ
Excretion Transporters P-gp substrate 1 ● 45.86% ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
Excretion Transporters OATP2B1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT2 inhibitor NA ● NA ⓘ
Toxicity Acute & Repeated Dose Repeated dose toxicity NA ● NA ⓘ
Toxicity Carcinogenicity Rodents carcinogenicity NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(1μM) 1 ● 21.18% ⓘ
Toxicity Cardiotoxicity hERG(10μM) 1 ● 56.18% ⓘ
Toxicity Cardiotoxicity hERG(30μM) 1 ● 74.41% ⓘ
Toxicity Cardiotoxicity hERG(<1μM >10μM) 1 ● 32.58% ⓘ
Toxicity Cardiotoxicity hERG(<10μM >30μM) 1 ● 68.71% ⓘ
Toxicity Cellular Toxicity Mitochondrial toxicity 1 ● 23.01% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 1 ● 23.08% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity MMP NA ● NA ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity 1 ● 37.39% ⓘ
Toxicity Cytotoxicity HEK293 NA ● NA ⓘ
Toxicity Cytotoxicity NIH3T3 NA ● NA ⓘ
Toxicity Cytotoxicity CRL-7250 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 HSE NA ● NA ⓘ
Toxicity Endocrine Disruption PPAR-γ 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 1 ● 62.27% ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity 1 ● 44.75% ⓘ
Toxicity Photoinduced Toxicity Phototoxicity 1 ● 40.44% ⓘ
Toxicity Photoinduced Toxicity Photoallergy 1 ● 41.65% ⓘ
Toxicity Reproductive Toxicity Reproductive toxicity 1 ● 77.82% ⓘ
Toxicity Skin & Eye Toxicity Eye corrosion 0 ● 93.33% ⓘ
Toxicity Skin & Eye Toxicity Eye irritation 0 ● 72.82% ⓘ
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 ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity NA ● NA ⓘ
Frequency Distribution Histogram
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