Rac-threo-Dihydrobupropion (Predicted)

Basic Info

FADB-China IDP2718
Molecular NameRac-threo-Dihydrobupropion
Basis for prediction Bupropion
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6200
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5819
Similarity (based on MCS)0.8824
2D StructureNo image
SMILESCC(NC(C)(C)C)C(O)c1cccc(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+0.9096
Human Intestinal AbsorptionHIA+0.9811
Caco-2 PermeabilityCaco2+0.7794
P-glycoprotein SubstrateNon-substrate0.6473
P-glycoprotein InhibitorNon-inhibitor0.9459
Non-inhibitor0.9679
Renal Organic Cation TransporterNon-inhibitor0.9220
Distribution
Subcellular localizationMitochondria0.5309
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7894
CYP450 2D6 SubstrateNon-substrate0.8362
CYP450 3A4 SubstrateSubstrate0.5074
CYP450 1A2 InhibitorNon-inhibitor0.7492
CYP450 2C9 InhibitorNon-inhibitor0.7224
CYP450 2D6 InhibitorInhibitor0.6287
CYP450 2C19 InhibitorInhibitor0.6402
CYP450 3A4 InhibitorNon-inhibitor0.8374
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6212
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9659
Non-inhibitor0.8479
AMES ToxicityNon AMES toxic0.9417
CarcinogensNon-carcinogens0.5829
Fish ToxicityHigh FHMT0.8430
Tetrahymena Pyriformis ToxicityHigh TPT0.8987
Honey Bee ToxicityLow HBT0.5000
BiodegradationNot ready biodegradable0.9972
Acute Oral ToxicityIII0.8012
Carcinogenicity (Three-class)Non-required0.6495

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7068LogS
Caco-2 Permeability1.2926LogPapp, cm/s
Rat Acute Toxicity2.6601LD50, mol/kg
Fish Toxicity1.3657pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1165pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link