Bupropion hydrochloride (Predicted)

Basic Info

FADB-China IDP0151
Molecular NameBupropion hydrochloride
Basis for prediction Bupropion
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9804
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9412
2D StructureNo image
SMILESCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
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+0.9561
Human Intestinal AbsorptionHIA+0.9965
Caco-2 PermeabilityCaco2+0.8514
P-glycoprotein SubstrateNon-substrate0.6704
P-glycoprotein InhibitorNon-inhibitor0.8810
Non-inhibitor0.8984
Renal Organic Cation TransporterNon-inhibitor0.8861
Distribution
Subcellular localizationMitochondria0.5942
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8046
CYP450 2D6 SubstrateNon-substrate0.9026
CYP450 3A4 SubstrateSubstrate0.5552
CYP450 1A2 InhibitorNon-inhibitor0.7355
CYP450 2C9 InhibitorNon-inhibitor0.8668
CYP450 2D6 InhibitorInhibitor0.8241
CYP450 2C19 InhibitorInhibitor0.8403
CYP450 3A4 InhibitorNon-inhibitor0.8369
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5978
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9736
Non-inhibitor0.8607
AMES ToxicityNon AMES toxic0.9186
CarcinogensNon-carcinogens0.5469
Fish ToxicityHigh FHMT0.7474
Tetrahymena Pyriformis ToxicityHigh TPT0.9308
Honey Bee ToxicityLow HBT0.5177
BiodegradationNot ready biodegradable0.9951
Acute Oral ToxicityIII0.7938
Carcinogenicity (Three-class)Non-required0.6371

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3729LogS
Caco-2 Permeability1.8839LogPapp, cm/s
Rat Acute Toxicity2.4509LD50, mol/kg
Fish Toxicity1.0341pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1493pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link