Chlorproethazine (Predicted)

Basic Info

FADB-China IDP0077
Molecular NameChlorproethazine
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8696
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9801
Similarity (based on MCS)0.9130
2D StructureNo image
SMILESCCN(CC)CCCN1c2ccccc2Sc2ccc(Cl)cc21
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+0.9850
Human Intestinal AbsorptionHIA+0.9908
Caco-2 PermeabilityCaco2+0.7412
P-glycoprotein SubstrateSubstrate0.8125
P-glycoprotein InhibitorInhibitor0.8842
Inhibitor0.8078
Renal Organic Cation TransporterInhibitor0.6956
Distribution
Subcellular localizationLysosome0.7989
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7980
CYP450 2D6 SubstrateSubstrate0.6737
CYP450 3A4 SubstrateNon-substrate0.5092
CYP450 1A2 InhibitorInhibitor0.7057
CYP450 2C9 InhibitorNon-inhibitor0.8935
CYP450 2D6 InhibitorInhibitor0.9137
CYP450 2C19 InhibitorInhibitor0.7763
CYP450 3A4 InhibitorNon-inhibitor0.9289
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8902
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8893
Inhibitor0.8204
AMES ToxicityNon AMES toxic0.7839
CarcinogensNon-carcinogens0.8983
Fish ToxicityHigh FHMT0.9787
Tetrahymena Pyriformis ToxicityHigh TPT0.9934
Honey Bee ToxicityLow HBT0.8156
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6920
Carcinogenicity (Three-class)Non-required0.7052

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.9893LogS
Caco-2 Permeability0.9345LogPapp, cm/s
Rat Acute Toxicity2.6308LD50, mol/kg
Fish Toxicity1.2955pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0101pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link