Seproxetine (Predicted)

Basic Info

FADB-China IDP0146
Molecular NameSeproxetine
Basis for prediction Fluoxetine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8750
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9560
Similarity (based on MCS)0.9545
2D StructureNo image
SMILESNCCC(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+0.9778
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7535
P-glycoprotein SubstrateNon-substrate0.6750
P-glycoprotein InhibitorInhibitor0.8106
Inhibitor0.5156
Renal Organic Cation TransporterNon-inhibitor0.5059
Distribution
Subcellular localizationMitochondria0.5513
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8530
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateNon-substrate0.5776
CYP450 1A2 InhibitorInhibitor0.8745
CYP450 2C9 InhibitorNon-inhibitor0.7122
CYP450 2D6 InhibitorInhibitor0.6340
CYP450 2C19 InhibitorInhibitor0.8499
CYP450 3A4 InhibitorInhibitor0.6346
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8823
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6152
Inhibitor0.8112
AMES ToxicityNon AMES toxic0.5993
CarcinogensNon-carcinogens0.7532
Fish ToxicityHigh FHMT0.8509
Tetrahymena Pyriformis ToxicityHigh TPT0.9757
Honey Bee ToxicityHigh HBT0.6195
BiodegradationNot ready biodegradable0.9893
Acute Oral ToxicityIII0.7094
Carcinogenicity (Three-class)Non-required0.5992

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1292LogS
Caco-2 Permeability1.1253LogPapp, cm/s
Rat Acute Toxicity2.5035LD50, mol/kg
Fish Toxicity1.0181pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5614pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link