Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM8SXYG)

Drug Name
Lamotrigine
Synonyms
Crisomet; Labileno; Lamictal; Lamictin; Lamiktal; Lamitor; Lamotrigina; Lamotriginum; Desitin Brand of Lamotrigine; Faes Brand of Lamotrigine; Glaxo Wellcome Brand of Lamotrigine; GlaxoSmithKline Brand of Lamotrigine; Juste Brand of Lamotrigine; Lamictal Cd; Lamictal ODT; Lamictal XR; Lamotrigina [Spanish]; Lamotriginum [Latin]; BW 430C; GI 267119X; GW 273293; L 3791; BW-430C; EUR-1048; Lamictal (TN); Lamictin (TN); Lamotrigine [USAN:INN:BAN]; Lamotrigine (JAN/USAN/INN); 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine; 3,5-Diamino-6-(2,3-dichlorophenyl)-as-triazine; 3,5-diamino-6-(2,3-dichlorophenyl)-as-triazine; 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine; 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diyldiamine; 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
Therapeutic Class
Anticonvulsants
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 256.1 26.85%
Number of Atoms (nAtom) 16 22.64%
Number of Heteroatoms (nHet) 7 66.21%
Number of Rings (nRing) 2 40.13%
Number of Rotatable Bonds (nRot) 1 16.93%
Number of Hydrogen Bond Acceptors (HBA) 5 67.49%
Number of Hydrogen Bond Donors (HBD) 2 73.71%
Topological Polar Surface Area (TPSA) 90.71 66.7%
n-Octanol/Water Partition Coefficient (SlogP) 2.01 35.84%

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 1.38 33.29% ⓘ
Absorption Lipophilicity & Solubility Solubility NA NA ⓘ
Distribution Protein Binding PPB 0.55 25.62% ⓘ
Distribution Tissue Distribution VDss NA NA ⓘ
Distribution Tissue Distribution PPBR 55.73 14.68% ⓘ
Excretion Clearance & Half-life T1/2 28.01 87.53% ⓘ
Excretion Clearance & Half-life MRT NA NA ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) -0.22 6.58% ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD 1.58 39.13% ⓘ
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% 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 MDCK 1 ● 50.77% ⓘ
Absorption Permeability PAMPA NA ● NA ⓘ
Distribution Tissue Distribution BBB 1 ● 69.73% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor 0 ● 60.67% ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 0 ● 82.45% ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor 0 ● 63.39% ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor 0 ● 81.65% ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor 0 ● 78.08% ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor 1 ● 29.98% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 0 ● 44.3% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 1 ● 33.46% ⓘ
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 CYP2C9 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate NA ● NA ⓘ
Metabolism Hepatic Stability UGT substrate 1 ● 40.52% ⓘ
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 0 ● 43.38% ⓘ
Excretion Transporters OATP2B1 inhibitor 0 ● 80.15% ⓘ
Excretion Transporters OCT1 inhibitor 0 ● 72.23% ⓘ
Excretion Transporters MATE1 inhibitor 1 ● 9.09% ⓘ
Excretion Transporters P-gp inhibitor 0 ● 67.51% ⓘ
Excretion Transporters P-gp substrate 0 ● 54.14% ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
Excretion Transporters OCT2 inhibitor NA ● NA ⓘ
Excretion Transporters BCRP inhibitor NA ● NA ⓘ
Excretion Transporters BSEP inhibitor 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) 0 ● 43.82% ⓘ
Toxicity Cardiotoxicity hERG(30μM) 0 ● 25.59% ⓘ
Toxicity Cardiotoxicity hERG(<1μM >10μM) 0 ● 67.42% ⓘ
Toxicity Cardiotoxicity hERG(<10μM >30μM) 0 ● 31.29% ⓘ
Toxicity Cellular Toxicity Mitochondrial toxicity 0 ● 76.99% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity MMP 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 ARE 0 ● 80.89% ⓘ
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 TR 0 ● 90.89% ⓘ
Toxicity Endocrine Disruption GR 0 ● 89.37% ⓘ
Toxicity Endocrine Disruption AhR 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 Photoallergy 1 ● 41.65% ⓘ
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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