Chlorofenethazine (Predicted)

Basic Info

FADB-China IDP0076
Molecular NameChlorofenethazine
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8947
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8655
Similarity (based on MCS)0.6800
2D StructureNo image
SMILESCN(C)CCN1c2ccccc2Sc2ccc(Cl)cc21.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+0.9774
Human Intestinal AbsorptionHIA+0.9684
Caco-2 PermeabilityCaco2+0.8609
P-glycoprotein SubstrateSubstrate0.8572
P-glycoprotein InhibitorInhibitor0.8438
Inhibitor0.6867
Renal Organic Cation TransporterInhibitor0.6996
Distribution
Subcellular localizationLysosome0.7225
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7921
CYP450 2D6 SubstrateSubstrate0.7890
CYP450 3A4 SubstrateSubstrate0.5875
CYP450 1A2 InhibitorInhibitor0.9412
CYP450 2C9 InhibitorNon-inhibitor0.9188
CYP450 2D6 InhibitorInhibitor0.9302
CYP450 2C19 InhibitorInhibitor0.7193
CYP450 3A4 InhibitorNon-inhibitor0.9286
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7449
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9242
Inhibitor0.8222
AMES ToxicityNon AMES toxic0.9180
CarcinogensNon-carcinogens0.9297
Fish ToxicityHigh FHMT0.9459
Tetrahymena Pyriformis ToxicityHigh TPT0.9444
Honey Bee ToxicityLow HBT0.7947
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.4949
Carcinogenicity (Three-class)Non-required0.7437

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6152LogS
Caco-2 Permeability1.4232LogPapp, cm/s
Rat Acute Toxicity2.8530LD50, mol/kg
Fish Toxicity1.3651pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9711pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link