(S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one (Predicted)

Basic Info

FADB-China IDP2717
Molecular Name(S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
Basis for prediction Sertraline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6809
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6280
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C1CCC(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+0.9695
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8097
P-glycoprotein SubstrateNon-substrate0.7042
P-glycoprotein InhibitorNon-inhibitor0.6362
Non-inhibitor0.9001
Renal Organic Cation TransporterNon-inhibitor0.7758
Distribution
Subcellular localizationMitochondria0.8053
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7782
CYP450 2D6 SubstrateNon-substrate0.8140
CYP450 3A4 SubstrateSubstrate0.5146
CYP450 1A2 InhibitorInhibitor0.8805
CYP450 2C9 InhibitorInhibitor0.6863
CYP450 2D6 InhibitorNon-inhibitor0.9105
CYP450 2C19 InhibitorNon-inhibitor0.5098
CYP450 3A4 InhibitorNon-inhibitor0.7851
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5135
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8196
Non-inhibitor0.7826
AMES ToxicityAMES toxic0.6638
CarcinogensNon-carcinogens0.8674
Fish ToxicityHigh FHMT0.9636
Tetrahymena Pyriformis ToxicityHigh TPT0.9980
Honey Bee ToxicityHigh HBT0.6770
BiodegradationNot ready biodegradable0.9797
Acute Oral ToxicityIII0.6042
Carcinogenicity (Three-class)Non-required0.4651

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.4295LogS
Caco-2 Permeability1.9702LogPapp, cm/s
Rat Acute Toxicity2.3105LD50, mol/kg
Fish Toxicity0.6380pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4582pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link