Salbutamol (Predicted)

Basic Info

FADB-China IDP1549
Molecular NameSalbutamol
Basis for prediction Salbutamon
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6296
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6809
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.9659
Human Intestinal AbsorptionHIA+0.9812
Caco-2 PermeabilityCaco2-0.7112
P-glycoprotein SubstrateSubstrate0.6840
P-glycoprotein InhibitorNon-inhibitor0.8781
Non-inhibitor0.9673
Renal Organic Cation TransporterNon-inhibitor0.8974
Distribution
Subcellular localizationMitochondria0.7661
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7897
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.7074
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9197
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9287
CYP450 3A4 InhibitorNon-inhibitor0.9343
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8834
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9564
Non-inhibitor0.9288
AMES ToxicityNon AMES toxic0.8409
CarcinogensNon-carcinogens0.8863
Fish ToxicityHigh FHMT0.6583
Tetrahymena Pyriformis ToxicityHigh TPT0.9493
Honey Bee ToxicityHigh HBT0.5419
BiodegradationNot ready biodegradable0.9734
Acute Oral ToxicityIII0.7801
Carcinogenicity (Three-class)Warning0.5392

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.2822LogS
Caco-2 Permeability0.4866LogPapp, cm/s
Rat Acute Toxicity2.5275LD50, mol/kg
Fish Toxicity1.6043pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1839pIGC50, ug/L

References

TitleData Sources
Source DrugBank, National Health Commission of the People's Republic of China, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link