Clenbuterol (Predicted)

Basic Info

FADB-China IDP1787
Molecular NameClenbuterol
Basis for prediction Clenhexerol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6552
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8970
Similarity (based on MCS)0.7143
2D StructureNo image
SMILESCC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)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+0.8631
Human Intestinal AbsorptionHIA+0.9484
Caco-2 PermeabilityCaco2+0.5375
P-glycoprotein SubstrateSubstrate0.5588
P-glycoprotein InhibitorNon-inhibitor0.8863
Non-inhibitor0.9627
Renal Organic Cation TransporterNon-inhibitor0.9052
Distribution
Subcellular localizationMitochondria0.5945
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8142
CYP450 2D6 SubstrateNon-substrate0.6830
CYP450 3A4 SubstrateNon-substrate0.5835
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8310
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5428
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9704
Non-inhibitor0.8546
AMES ToxicityNon AMES toxic0.8858
CarcinogensNon-carcinogens0.5199
Fish ToxicityHigh FHMT0.8812
Tetrahymena Pyriformis ToxicityHigh TPT0.9934
Honey Bee ToxicityLow HBT0.7797
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6399
Carcinogenicity (Three-class)Non-required0.5674

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8515LogS
Caco-2 Permeability1.0475LogPapp, cm/s
Rat Acute Toxicity2.6024LD50, mol/kg
Fish Toxicity1.2343pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5077pIGC50, ug/L

References

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