Desmethylsertraline (Predicted)

Basic Info

FADB-China IDP2716
Molecular NameDesmethylsertraline
Basis for prediction Sertraline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8085
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9124
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
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+0.9744
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7007
P-glycoprotein SubstrateNon-substrate0.7370
P-glycoprotein InhibitorInhibitor0.5931
Non-inhibitor0.9205
Renal Organic Cation TransporterNon-inhibitor0.7480
Distribution
Subcellular localizationLysosome0.8043
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8230
CYP450 2D6 SubstrateNon-substrate0.5067
CYP450 3A4 SubstrateNon-substrate0.5382
CYP450 1A2 InhibitorInhibitor0.9380
CYP450 2C9 InhibitorNon-inhibitor0.7532
CYP450 2D6 InhibitorNon-inhibitor0.7129
CYP450 2C19 InhibitorInhibitor0.6901
CYP450 3A4 InhibitorNon-inhibitor0.7285
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6944
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9390
Inhibitor0.5502
AMES ToxicityNon AMES toxic0.5146
CarcinogensNon-carcinogens0.7541
Fish ToxicityHigh FHMT0.9813
Tetrahymena Pyriformis ToxicityHigh TPT0.9884
Honey Bee ToxicityLow HBT0.6819
BiodegradationNot ready biodegradable0.9208
Acute Oral ToxicityIII0.6722
Carcinogenicity (Three-class)Non-required0.7562

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.9351LogS
Caco-2 Permeability1.4444LogPapp, cm/s
Rat Acute Toxicity2.3824LD50, mol/kg
Fish Toxicity0.7965pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1045pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link