Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMN9CWF)

Drug Name
Salbutamol
Synonyms
Aerolin; Airomir; Almotex; Anebron; Asmadil; Asmanil; Asmasal; Asmatol; Asmaven; Asmidon; Asmol; Asthalin; Asthavent; Broncovaleas; Bronter; Bugonol; Bumol; Butamol; Butohaler; Butotal; Butovent; Buventol; Cetsim; Cobutolin; Dilatamol; Ecovent; Farcolin; Gerivent; Grafalin; Libretin; Medolin; Mozal; Novosalmol; Parasma; Pneumolat; Proventil; Respax; Respolin; Rotahaler; Sabutal; Sabutamol; Salamol; Salbetol; Salbron; Salbuhexal; Salbulin; Salbupur; Salbusian; Salbutalan; Salbutamolum; Salbutan; Salbutard; Salbutine; Salbutol; Salbuven; Salbuvent; Sallbupp; Salmaplon; Salomol; Salvent; Saventol; Servitamol; Solbutamol; Spreor; Sultanol; Suprasma; Suxar; Theosal; Tobybron; Vencronyl; Ventamol; Ventilan; Ventiloboi; Ventodisks; Ventoline; Volma; Volmax; Zaperin; Albuterol Sulphate; Albuterol [USAN]; Albuterol hemisulfate; Proventil HFA; Proventil Inhaler; Salbutamol Sulphate; Salbutamol sulfate; Sultanol N; Ventalin inhaler; Ventolin Inhaler; Ventolin Rotacaps; Volare albuterol HFA; AH 3365; S 8260; Aerolin (TN); Albuterol (USP); Alti-Salbutamol; Arubendol-Salbutamol; Asmol Uni-Dose; Asthalin (TN); Broncho-Spray; Buto-Asma; Dl-Albuterol; Dl-Salbutamol; ProAi (TN); Proventil (TN); Racemic-Salbutamol; Salbu-BASF; Salbu-Fatol; Salbutamolum [INN-Latin]; Ventolin (TN); Volare easi-breathe; R,S-Albuterol; Alpha-[(t-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha-diol; Alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha'-diol; DL-N-tert-Butyl-2-(4-hydroxy-3-hydroxymethylphenyl)-2-hydroxyethylamine; Alpha'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol; Alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol; (alpha1-((tert-butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha-diol); 1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-alpha1,alpha3-diol; 2-(tert-Butylamino)-1-(4-hydroxy-3-hydroxymethylphenyl)ethanol; 2-t-Butylamino-1-(4-hydroxy-3-hydroxy-3-hydroxymethyl)phenylethanol; 4-Hydroxy-3-hydroxymethyl-alpha-((tert-butylamino)methyl)benzyl alcohol; 4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; 4-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol
Therapeutic Class
Bronchodilator Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 239.32 22.98%
Number of Atoms (nAtom) 17 25.91%
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) 4 54.46%
Number of Hydrogen Bond Donors (HBD) 4 92.4%
Topological Polar Surface Area (TPSA) 72.72 50.76%
n-Octanol/Water Partition Coefficient (SlogP) 1.31 26.27%

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 -1.23 71.25% ⓘ
Distribution Protein Binding PPB 0.07 5.75% ⓘ
Distribution Tissue Distribution VDss 0.28 63.2% ⓘ
Distribution Tissue Distribution PPBR 22.79 3.06% ⓘ
Excretion Clearance & Half-life T1/2 2.4 30.51% ⓘ
Excretion Clearance & Half-life MRT 4.1 50.11% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) 0.89 62.95% ⓘ
Excretion Clearance & Half-life Clearance 12 41.05% ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD 2.65 73.03% ⓘ
Toxicity Carcinogenicity Mouse carcinogenicity NA NA ⓘ
Toxicity Carcinogenicity Rat carcinogenicity 0.78 65.38% ⓘ
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 NA ● NA ⓘ
Absorption Permeability PAMPA 1 ● 62.23% ⓘ
Absorption Permeability HIA NA ● NA ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Distribution Tissue Distribution BBB 0 ● 30.27% ⓘ
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 0 ● 70.02% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 1 ● 55.7% ⓘ
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 CYP450 Enzymes CYP2C9i inhibitor 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 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr 1 ● 56.62% ⓘ
Excretion Transporters BCRP inhibitor 0 ● 53.69% ⓘ
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 OCT2 inhibitor NA ● NA ⓘ
Excretion Transporters BSEP 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) 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 Lysosomal toxicity (Phospholipidosis) 0 ● 76.92% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity 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 0 ● 44.52% ⓘ
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 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 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
Click to view the full histogram