Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM0QV1J)

Drug Name
Baclofen
Synonyms
Arbaclofen; (R)-Baclofen; 69308-37-8; (R)-4-Amino-3-(4-chlorophenyl)butanoic acid; d-Baclofen; (-)-Baclofen; (R)-(-)-Baclofen; R-Baclofen; R-(-)-Baclofen; STX209; (3R)-4-amino-3-(4-chlorophenyl)butanoic acid; UNII-NYU6UTW25B; l-Baclofen; STX 209; (R)-4-Amino-3-(4-chlorophenyl)butyric Acid; NYU6UTW25B; CHEMBL301742; AK109161; Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, (R)-; Benzeneporopanoic acid, (beta-(aminomethyl)-4-chloro-, (betaR)-; Arbaclofen [USAN:INN]; R-Baclofen RS; Arbaclofen (USAN); p-chlorophenyl GABA; ApoBaclofen; Atrofen; Baclofene; BaclofeneIrex; Baclofeno; Baclofenum; Baclon; Baclophen; Baclospas; Clofen; Gabalon; GenBaclofen; Genpharm; Kemstro; Lebic; Lioresal; NuBaclo; PMSBaclofen; ASTA Medica Brand of Baclofen; Alphapharm Brand of Baclofen; Apo Baclofen; Apotex Brand of Baclofen; Ashbourne Brand of Baclofen; Athena Brand of Baclofen; Baclofen AWD; Baclofen Alphapharm Brand; Baclofen Apotex Brand; Baclofen Ashbourne Brand; Baclofen Athena Brand; Baclofen Irex Brand; Baclofen Isis Brand; Baclofen Medtronic Brand; Baclofen Novartis Brand; Baclofen Pharmascience Brand; Baclofene Irex; Chlorophenyl GABA; Ciba Geigy Brand of Baclofen; Gen Baclofen; Irex Brand of Baclofen; Isis Brand of Baclofen; Lioresal Intrathecal; Medtronic Brand of Baclofen; Novartis Brand of Baclofen; Nu Baclo; Nu Pharm Brand of Baclofen; PMS Baclofen; Pharmascience Brand of Baclofen; B 5399; Ba 34647; Ba34647; C 34647Ba; AWD, Baclofen; Apo-Baclofen; Ba-34647; Ba34,647; Baclofen Ciba-Geigy Brand; Baclofen Nu-Pharm Brand; Baclofene [INN-French]; Baclofene-Irex; Baclofeno [INN-Spanish]; Baclofenum [INN-Latin]; CIBA34,647BA; Ciba-Geigy Brand of Baclofen; DL-Baclofen; GABA, Chlorophenyl; Gen-Baclofen; Kemstro (TN); Lioresal (TN); Nu-Baclo; Nu-Baclofen; Nu-Pharm Brand of Baclofen; PCP-GABA; Pms-Baclofen; Ba-34,647; Baclofen (R,S); Ciba 34,647-Ba; Baclofen (JP15/USP/INN); Baclofen [USAN:INN:BAN:JAN]; Beta-(4-Chlorophenyl)gaba; CIBA-34,647-BA; Beta-(Aminomethyl)-4-chlorobenzenepropanoic acid; Beta-(Aminomethyl)-p-chlorohydrocinnamic acid; Beta-(p-Chlorophenyl)-gamma-aminobutyric acid; DL-4-Amino-3-p-chlorophenylbutanoic acid; Gamma-Amino-beta-(p-chlorophenyl)butyric acid; Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-(9CI); (+-)-Baclofen; (+/-)-BACLOFEN; (+/-)-beta-(Aminoethyl)-4-chlorobenzenepropanoic acid; (+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid; (inverted question mark)-Baclofen; 4-Amino-3-(4-chlorophenyl)butanoic acid; 4-Amino-3-(4-chlorophenyl)butyric acid; (R)-4-Amino-3-(4-chloro-phenyl)-butyric acid
Therapeutic Class
Muscle Relaxants
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 213.66 17.62%
Number of Atoms (nAtom) 14 17.29%
Number of Heteroatoms (nHet) 4 32.38%
Number of Rings (nRing) 1 21.11%
Number of Rotatable Bonds (nRot) 4 53.86%
Number of Hydrogen Bond Acceptors (HBA) 2 21.65%
Number of Hydrogen Bond Donors (HBD) 2 73.71%
Topological Polar Surface Area (TPSA) 63.32 41.74%
n-Octanol/Water Partition Coefficient (SlogP) 1.86 33.55%

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 NA NA ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity NA NA ⓘ
Absorption Lipophilicity & Solubility Solubility -1.7 64.57% ⓘ
Distribution Protein Binding PPB 0.3 16.59% ⓘ
Distribution Tissue Distribution VDss -0.09 39.44% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 4.33 44.05% ⓘ
Excretion Clearance & Half-life MRT NA NA ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 0.43 34.63% ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity 144.71 14.88% ⓘ
Toxicity Acute & Repeated Dose FDAMDD 2.21 62.05% ⓘ
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 PAMPA 1 ● 62.23% ⓘ
Absorption Permeability HIA NA ● NA ⓘ
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 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 CYP2C9i inhibitor 0 ● 80.43% ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor NA ● NA ⓘ
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 CYP450 Enzymes CYP2D6 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 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr 1 ● 56.62% ⓘ
Excretion Transporters OATP1B1 inhibitor 1 ● 90.71% ⓘ
Excretion Transporters OATP1B3 inhibitor 1 ● 93.59% ⓘ
Excretion Transporters OCT2 inhibitor 0 ● 63.03% ⓘ
Excretion Transporters OATP2B1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT1 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 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 0 ● 76.99% ⓘ
Toxicity Cellular Toxicity MMP 0 ● 83.73% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 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 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 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 NA ● NA ⓘ
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 1 ● 77.82% ⓘ
Toxicity Skin & Eye Toxicity Eye corrosion 0 ● 93.33% ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity 0 ● 88.25% ⓘ
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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