Sertraline hydrochloride (Predicted)

Basic Info

FADB-China IDP0150
Molecular NameSertraline hydrochloride
Basis for prediction Sertraline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9863
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.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+0.9571
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6675
P-glycoprotein SubstrateNon-substrate0.5119
P-glycoprotein InhibitorInhibitor0.6462
Non-inhibitor0.7801
Renal Organic Cation TransporterNon-inhibitor0.6858
Distribution
Subcellular localizationLysosome0.7074
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7342
CYP450 2D6 SubstrateSubstrate0.8358
CYP450 3A4 SubstrateSubstrate0.6105
CYP450 1A2 InhibitorInhibitor0.7740
CYP450 2C9 InhibitorNon-inhibitor0.9072
CYP450 2D6 InhibitorNon-inhibitor0.6370
CYP450 2C19 InhibitorInhibitor0.6572
CYP450 3A4 InhibitorNon-inhibitor0.5428
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7265
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9286
Inhibitor0.7779
AMES ToxicityAMES toxic0.5335
CarcinogensNon-carcinogens0.8282
Fish ToxicityHigh FHMT0.9912
Tetrahymena Pyriformis ToxicityHigh TPT0.9979
Honey Bee ToxicityLow HBT0.7383
BiodegradationNot ready biodegradable0.9735
Acute Oral ToxicityIII0.4643
Carcinogenicity (Three-class)Non-required0.7642

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6876LogS
Caco-2 Permeability1.4531LogPapp, cm/s
Rat Acute Toxicity2.5598LD50, mol/kg
Fish Toxicity0.9368pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0871pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link