Chloracizine (Predicted)

Basic Info

FADB-China IDP1845
Molecular NameChloracizine
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6626
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8441
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(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+0.9922
Human Intestinal AbsorptionHIA+0.9875
Caco-2 PermeabilityCaco2+0.6560
P-glycoprotein SubstrateSubstrate0.7677
P-glycoprotein InhibitorInhibitor0.8563
Inhibitor0.5654
Renal Organic Cation TransporterInhibitor0.5403
Distribution
Subcellular localizationLysosome0.5072
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7628
CYP450 2D6 SubstrateNon-substrate0.6176
CYP450 3A4 SubstrateSubstrate0.6719
CYP450 1A2 InhibitorInhibitor0.6350
CYP450 2C9 InhibitorNon-inhibitor0.6916
CYP450 2D6 InhibitorInhibitor0.7032
CYP450 2C19 InhibitorInhibitor0.7919
CYP450 3A4 InhibitorNon-inhibitor0.8409
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8763
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9677
Inhibitor0.7770
AMES ToxicityNon AMES toxic0.7265
CarcinogensNon-carcinogens0.8291
Fish ToxicityHigh FHMT0.8112
Tetrahymena Pyriformis ToxicityHigh TPT0.9596
Honey Bee ToxicityLow HBT0.8676
BiodegradationNot ready biodegradable0.9970
Acute Oral ToxicityIII0.6319
Carcinogenicity (Three-class)Non-required0.6678

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.4009LogS
Caco-2 Permeability1.1270LogPapp, cm/s
Rat Acute Toxicity2.7206LD50, mol/kg
Fish Toxicity1.5128pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7554pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link