Norfluoxetine hydrochlorid (Predicted)

Basic Info

FADB-China IDP0149
Molecular NameNorfluoxetine hydrochlorid
Basis for prediction Fluoxetine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8630
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9560
Similarity (based on MCS)0.9130
2D StructureNo image
SMILESCl.NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
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+0.9604
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6924
P-glycoprotein SubstrateNon-substrate0.6291
P-glycoprotein InhibitorInhibitor0.7162
Inhibitor0.5345
Renal Organic Cation TransporterNon-inhibitor0.5212
Distribution
Subcellular localizationMitochondria0.6244
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8409
CYP450 2D6 SubstrateSubstrate0.7928
CYP450 3A4 SubstrateNon-substrate0.5436
CYP450 1A2 InhibitorInhibitor0.8018
CYP450 2C9 InhibitorNon-inhibitor0.6652
CYP450 2D6 InhibitorInhibitor0.5669
CYP450 2C19 InhibitorInhibitor0.8172
CYP450 3A4 InhibitorInhibitor0.6880
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.9117
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5548
Inhibitor0.8268
AMES ToxicityNon AMES toxic0.5426
CarcinogensNon-carcinogens0.6924
Fish ToxicityHigh FHMT0.8741
Tetrahymena Pyriformis ToxicityHigh TPT0.9692
Honey Bee ToxicityHigh HBT0.5724
BiodegradationNot ready biodegradable0.9940
Acute Oral ToxicityIII0.6923
Carcinogenicity (Three-class)Non-required0.6157

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2972LogS
Caco-2 Permeability0.9727LogPapp, cm/s
Rat Acute Toxicity2.6114LD50, mol/kg
Fish Toxicity1.1586pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5941pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link