Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMCA9QP)

Drug Name
Papaverine
Synonyms
papaverine; Papaverin; Papanerine; Robaxapap; 58-74-2; Papanerin; Pavabid; Papaverina; Pavatym; 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline; Cerespan; Papaverine [BAN]; Pavacot; Papaverina [Italian]; 6,7-Dimethoxy-1-veratrylisoquinoline; Papaverine Hcl; NSC 136630; UNII-DAA13NKG2Q; Isoquinoline, 6,7-dimethoxy-1-veratryl-; S-M-R; Papaverine (BAN); Pamelon; Chlorhydrate de papaverine; Qua bid; 1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-isoquinoline; 1-((3,4-Dimethoxyphenyl)methyl)-6,7-dimethoxyisoquinoline; Alapav; Cardiospan; Cardoverina; Ceraspan; Cerebid; Delapav; Dilaves; Dispamil; Drapavel; Durapav; Dynovas; Forpavin; Genabid; Mesotina; Myobid; Pameion; Panergon; Papacon; Papalease; Papaversan; Pavacap; Pavacels; Pavacen; Pavagen; Pavarine; Pavatest; Pavatine; Paverolan; Paveron; Pavnell; Vasal; PAP H; Papavarine chlorhydrate; Papaverine chlorohydrate; Papaverine monohydrochloride; Papaverinium chloride; Pavabid Hp; RS 47; TNP00305; Alapav (TN); Albatran (TN); Artegodan (TN); Cardiospan (TN); Cardioverina (TN); Cepaverin (TN); Cerebid (TN); Cerespan (TN); Delapav (TN); Dicertan (TN); Dilaves (TN); Dispamil (TN); Drapavel (TN); Durapav (TN); Dynovas (TN); Forpaven (TN); Houde (TN); Mesotina (TN); Myobid (TN); Opdensit (TN); Optenyl (TN); Pameion (TN); Pamelon (TN); Panergon (TN); Papacon (TN); Papalease (TN); Papanerin-hcl; Papaversan (TN); Pavabid (TN); Pavacap (TN); Pavacen (TN); Pavadel (TN); Pavadyl (TN); Pavagen (TN); Pavakey (TN); Pavased (TN); Pavatest (TN); Paverina (TN); Paverolan (TN); Paveron (TN); Pavnell (TN); Qua bid (TN); Ro-Papav; Therapav (TN); Vasal (TN); Vaso-Pav; Vasospan (TN); Papanerin-hcl (TN); Papaverin-Hamelin (TN); Papital TR; Paptial TR; Ro-Papav (TN); Spasmo-Nit (TN); Vaso-Pav (TN); Pap-Kaps-150 (TN); Papital TR (TN); Paptial TR (TN); Isoquinoline,6,7-dimethoxy-1-veratryl-(8CI); Isoquinoline, 6,7-dimethoxy-1-veratryl-(8Cl); 1-[(3,4-Dimethoxyphenyl)methyl]6,7-dimethoxyisoquinoline; 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline; 1-{[3,4-bis(methyloxy)phenyl]methyl}-6,7-bis(methyloxy)isoquinoline; 4-[(6,7-Dimethoxyisoquinolyl)methyl]-1,2-dimethoxybenzene; 6,7-Dimethoxy-1-(3,4-dimethoxybenzyl)isoquinoline; 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE
Therapeutic Class
Vasodilator Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 339.39 50.25%
Number of Atoms (nAtom) 25 56.71%
Number of Heteroatoms (nHet) 5 44.42%
Number of Rings (nRing) 3 64.07%
Number of Rotatable Bonds (nRot) 6 73.62%
Number of Hydrogen Bond Acceptors (HBA) 5 67.49%
Number of Hydrogen Bond Donors (HBD) 0 17.5%
Topological Polar Surface Area (TPSA) 49.81 28.51%
n-Octanol/Water Partition Coefficient (SlogP) 3.86 70.83%

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 -4.45 78.55% ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity 2.81 71% ⓘ
Absorption Lipophilicity & Solubility Solubility -3.87 25.61% ⓘ
Distribution Protein Binding PPB 0.93 56.91% ⓘ
Distribution Tissue Distribution VDss 0 44.96% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 1.8 21.93% ⓘ
Excretion Clearance & Half-life MRT 1.4 20.75% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 1.04 74.77% ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity 324.63 26.86% ⓘ
Toxicity Acute & Repeated Dose FDAMDD 1.53 37.85% ⓘ
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% 0 ● 28.91% ⓘ
Absorption Oral Bioavailability F20% 1 ● 78.64% ⓘ
Absorption Oral Bioavailability Bioavailability 1 ● 77.47% ⓘ
Absorption Permeability HIA 1 ● 88.93% ⓘ
Absorption Permeability PAMPA 0 ● 37.77% ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Distribution Tissue Distribution BBB 0 ● 30.27% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor 1 ● 39.33% ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 1 ● 17.55% ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor 0 ● 81.65% ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor 1 ● 21.92% ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor 1 ● 29.98% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 0 ● 44.3% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 0 ● 67.07% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 1 ● 33.46% ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP1A2 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9i inhibitor 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 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr 0 ● 43.38% ⓘ
Excretion Transporters OCT2 inhibitor 1 ● 36.97% ⓘ
Excretion Transporters BCRP inhibitor 1 ● 46.31% ⓘ
Excretion Transporters BSEP inhibitor 0 ● 61.07% ⓘ
Excretion Transporters P-gp inhibitor 0 ● 67.51% ⓘ
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 MATE1 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) 0 ● 78.82% ⓘ
Toxicity Cardiotoxicity hERG(10μM) 1 ● 56.18% ⓘ
Toxicity Cardiotoxicity hERG(30μM) 1 ● 74.41% ⓘ
Toxicity Cardiotoxicity hERG(<10μM >30μM) 1 ● 68.71% ⓘ
Toxicity Cardiotoxicity hERG(<1μM >10μM) NA ● NA ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Mitochondrial toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity MMP NA ● NA ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity 0 ● 62.61% ⓘ
Toxicity Cytotoxicity HEK293 1 ● 13.97% ⓘ
Toxicity Cytotoxicity NIH3T3 0 ● 87.72% ⓘ
Toxicity Cytotoxicity CRL-7250 0 ● 89.65% ⓘ
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 ER-LBD 1 ● 12.59% ⓘ
Toxicity Endocrine Disruption Aromatase 0 ● 85.82% ⓘ
Toxicity Endocrine Disruption ARE 1 ● 19.11% ⓘ
Toxicity Endocrine Disruption ATAD5 0 ● 94.42% ⓘ
Toxicity Endocrine Disruption HSE 0 ● 94.78% ⓘ
Toxicity Endocrine Disruption p53 0 ● 91.23% ⓘ
Toxicity Endocrine Disruption PPAR-γ 0 ● 90.88% ⓘ
Toxicity Endocrine Disruption GR 0 ● 89.37% ⓘ
Toxicity Endocrine Disruption AR-LBD NA ● NA ⓘ
Toxicity Endocrine Disruption AhR NA ● NA ⓘ
Toxicity Endocrine Disruption TR NA ● NA ⓘ
Toxicity Genotoxicity Ames mutagenesis 0 ● 70.27% ⓘ
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 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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