(3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit) (Predicted)

Basic Info

FADB-China IDP2715
Molecular Name(3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit)
Basis for prediction Paroxetine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7640
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9411
Similarity (based on MCS)0.7778
2D StructureNo image
SMILESCOc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O
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+0.7863
Human Intestinal AbsorptionHIA+0.9904
Caco-2 PermeabilityCaco2+0.5422
P-glycoprotein SubstrateSubstrate0.8321
P-glycoprotein InhibitorInhibitor0.6594
Inhibitor0.8369
Renal Organic Cation TransporterNon-inhibitor0.5144
Distribution
Subcellular localizationMitochondria0.8638
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8499
CYP450 2D6 SubstrateSubstrate0.5579
CYP450 3A4 SubstrateNon-substrate0.5912
CYP450 1A2 InhibitorInhibitor0.5187
CYP450 2C9 InhibitorNon-inhibitor0.7385
CYP450 2D6 InhibitorNon-inhibitor0.5283
CYP450 2C19 InhibitorNon-inhibitor0.7679
CYP450 3A4 InhibitorNon-inhibitor0.5083
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5804
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5542
Inhibitor0.8605
AMES ToxicityNon AMES toxic0.7686
CarcinogensNon-carcinogens0.9189
Fish ToxicityHigh FHMT0.8831
Tetrahymena Pyriformis ToxicityHigh TPT0.9797
Honey Bee ToxicityLow HBT0.7442
BiodegradationNot ready biodegradable0.9956
Acute Oral ToxicityIII0.6396
Carcinogenicity (Three-class)Non-required0.6916

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7313LogS
Caco-2 Permeability1.1594LogPapp, cm/s
Rat Acute Toxicity2.5586LD50, mol/kg
Fish Toxicity1.8261pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4213pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link