Fluoxetine hydrochloride (Predicted)

Basic Info

FADB-China IDP0147
Molecular NameFluoxetine hydrochloride
Basis for prediction Fluoxetine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9867
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9565
2D StructureNo image
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.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+0.9680
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8244
P-glycoprotein SubstrateSubstrate0.6387
P-glycoprotein InhibitorInhibitor0.7638
Inhibitor0.5835
Renal Organic Cation TransporterInhibitor0.5432
Distribution
Subcellular localizationMitochondria0.6517
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7296
CYP450 2D6 SubstrateSubstrate0.7982
CYP450 3A4 SubstrateSubstrate0.6072
CYP450 1A2 InhibitorInhibitor0.8393
CYP450 2C9 InhibitorNon-inhibitor0.8564
CYP450 2D6 InhibitorInhibitor0.8322
CYP450 2C19 InhibitorInhibitor0.8767
CYP450 3A4 InhibitorInhibitor0.8256
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7992
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.6633
Inhibitor0.8548
AMES ToxicityNon AMES toxic0.6571
CarcinogensNon-carcinogens0.7622
Fish ToxicityHigh FHMT0.9635
Tetrahymena Pyriformis ToxicityHigh TPT0.9642
Honey Bee ToxicityHigh HBT0.5149
BiodegradationNot ready biodegradable0.9921
Acute Oral ToxicityIII0.7662
Carcinogenicity (Three-class)Non-required0.7175

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0479LogS
Caco-2 Permeability1.0459LogPapp, cm/s
Rat Acute Toxicity2.6121LD50, mol/kg
Fish Toxicity1.0185pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3021pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link