Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMXZOCG)

Drug Name
Phenobarbital
Synonyms
Adonal; Aephenal; Agrypnal; Amylofene; Antrocol; Aphenylbarbit; Aphenyletten; Austrominal; Barbapil; Barbellen; Barbellon; Barbenyl; Barbilehae; Barbinal; Barbipenyl; Barbiphen; Barbiphenyl; Barbipil; Barbita; Barbivis; Barbonal; Barbophen; Bardorm; Bartol; Bialminal; Cabronal; Calmetten; Calminal; Cardenal; Chinoin; Codibarbita; Coronaletta; Cratecil; Damoral; Dezibarbitur; Donphen; Dormina; Dormiral; Dormital; Doscalun; Duneryl; Ensobarb; Ensodorm; Epanal; Epidorm; Epilol; Episedal; Epsylone; Eskabarb; Etilfen; Euneryl; Ezibarbitur; Fenbital; Fenemal; Fenobarbital; Fenobarbitale; Fenosed; Fenylettae; Gardenal; Gardepanyl; Glysoletten; Haplopan; Haplos; Helional; Hennoletten; Henotal; Hypnaletten; Hypnette; Hypnogen; Hypnolone; Hypnoltol; Hysteps; Lefebar; Leonal; Lephebar; Lepinal; Lepinaletten; Linasen; Liquital; Lixophen; Lubergal; Lubrokal; Lumen; Lumesettes; Lumesyn; Luminal; Lumofridetten; Luphenil; Luramin; Molinal; Neurobarb; Nirvonal; Noptil; Nunol; PHOB; Parkotal; Pharmetten; Phenaemal; Phenemal; Phenemalum; Phenobal; Phenobarb; Phenobarbitalum; Phenobarbitol; Phenobarbitone; Phenobarbitonum; Phenobarbyl; Phenoluric; Phenolurio; Phenomet; Phenonyl; Phenoturic; Phenylaethylbarbitursaeure; Phenylethylbarbiturate; Phenylethylbarbitursaeure; Phenylethylmalonylurea; Phenyletten; Phenylral; Phenyral; Polcominal; Promptonal; Sedabar; Sedicat; Sedizorin; Sedlyn; Sedofen; Sedonal; Sedonettes; Sedophen; Sevenal; Solfoton; Sombutol; Somnolens; Somnoletten; Somnosan; Somonal; Spasepilin; Starifen; Starilettae; Stental; Talpheno; Teolaxin; Teoloxin; Thenobarbital; Theoloxin; Theominal; Triabarb; Tridezibarbitur; Triphenatol; Versomnal; Zadoletten; Zadonal; Aephe nal; Component of Antrocol; Component of Bronkotabs; Component of Hecadrol; Component of Primatene P; Component of Slowten; Component of Tedral; Elixir of phenobarbital; Fen osed; Fenobarbitale [DCIT]; Le phebar; Levsin PB Drops and Tablets; PUBERTAL PHENOBARBITAL STUDY; Pamine PB; Phenobarbitalum [INN]; Phenobarbituric acid; Phenylethyl barbituric acid; Phenylethylbarbituric acid; Solfoton talpheno; Stental Extentabs; Stental exte ntabs; Arco-Lase Plus; Barbilehae (barbilettae); Blu-phen; Chardonna-2; Component of Valpin 50-PB; Fenobarbital [INN-Spanish]; Gustase-Plus; Hypno-Tablinetten; Luminal (TN); Nova-Pheno; Phazyme-PB; Phen-Bar; Phenobarbital (PB); Phenobarbital, Monosodium Salt; Phenobarbitalum [INN-Latin]; SK-Phenobarbital; Seda-Tablinen; Seda-tabl inen; Sedonal (sedative); Solu-Barb; Valprin 50-PB; Phenobarbital [USAN:INN:JAN]; Phenyl-ethyl-barbituric acid; Acido 5-fenil-5-etilbarbiturico; Acido 5-fenil-5-etilbarbiturico [Italian]; Phenobarbital (JP15/USP/INN); 5-Ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione;5-Ethyl-5-phenyl-2,4,6-(1H,3H,5H)pyrimidinetrione; 5-Ethyl-5-phenyl-2,4,6-pyrimidinetrione; 5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione; 5-Ethyl-5-phenylbarbituric acid; 5-Phenyl-5-ethylbarbituric acid;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
Therapeutic Class
Anticonvulsants
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 232.24 21.45%
Number of Atoms (nAtom) 17 25.91%
Number of Heteroatoms (nHet) 5 44.42%
Number of Rings (nRing) 2 40.13%
Number of Rotatable Bonds (nRot) 2 29.59%
Number of Hydrogen Bond Acceptors (HBA) 3 38.44%
Number of Hydrogen Bond Donors (HBD) 2 73.71%
Topological Polar Surface Area (TPSA) 75.27 53.32%
n-Octanol/Water Partition Coefficient (SlogP) 0.7 19.56%

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 -4.63 67.51% ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity 0.05 11.29% ⓘ
Absorption Lipophilicity & Solubility Solubility -2.29 52.99% ⓘ
Distribution Protein Binding PPB 0.51 24.02% ⓘ
Distribution Tissue Distribution VDss -0.27 29.12% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 99 97.99% ⓘ
Excretion Clearance & Half-life MRT 140 97.9% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) NA NA ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD 2.03 56.82% ⓘ
Toxicity Carcinogenicity Mouse carcinogenicity 1.5 82.09% ⓘ
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 NA ● NA ⓘ
Absorption Permeability PAMPA NA ● NA ⓘ
Distribution Tissue Distribution BBB 1 ● 69.73% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 0 ● 44.3% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 1 ● 32.93% ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate 1 ● 61.97% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 0 ● 66.54% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP1A2 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 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 0 ● 6.46% ⓘ
Excretion Clearance & Half-life CLr 0 ● 43.38% ⓘ
Excretion Transporters OATP2B1 inhibitor 0 ● 80.15% ⓘ
Excretion Transporters OCT2 inhibitor 0 ● 63.03% ⓘ
Excretion Transporters BSEP inhibitor 0 ● 61.07% ⓘ
Excretion Transporters MATE1 inhibitor 0 ● 90.91% ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
Excretion Transporters OCT1 inhibitor NA ● NA ⓘ
Excretion Transporters BCRP inhibitor NA ● NA ⓘ
Excretion Transporters P-gp 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) 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 MMP 0 ● 83.73% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity NA ● NA ⓘ
Toxicity Cytotoxicity HEK293 NA ● NA ⓘ
Toxicity Cytotoxicity NIH3T3 NA ● NA ⓘ
Toxicity Cytotoxicity CRL-7250 NA ● NA ⓘ
Toxicity Ecotoxicity P. subcapitata toxicity 0 ● 49.66% ⓘ
Toxicity Ecotoxicity Fish toxicity 0 ● 47.92% ⓘ
Toxicity Ecotoxicity Fathead minnow toxicity 0 ● 58.16% ⓘ
Toxicity Ecotoxicity Biodegradability 0 ● 46.67% ⓘ
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 Crustaceans toxicity NA ● NA ⓘ
Toxicity Ecotoxicity D. magna 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 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 1 ● 29.73% ⓘ
Toxicity Genotoxicity Micronucleus 1 ● 56.2% ⓘ
Toxicity Organ Toxicity DILI 1 ● 55.48% ⓘ
Toxicity Organ Toxicity Respiratory toxicity 1 ● 89.23% ⓘ
Toxicity Organ Toxicity Ototoxicity 1 ● 62.27% ⓘ
Toxicity Organ Toxicity Nephrotoxicity NA ● NA ⓘ
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 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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