Chlorpromazine, sulphoxide (Predicted)

Basic Info

FADB-China IDP1846
Molecular NameChlorpromazine, sulphoxide
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6923
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8408
Similarity (based on MCS)0.9545
2D StructureNo image
SMILESCN(C)CCCN1c2ccccc2S(=O)c2ccc(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+0.9626
Human Intestinal AbsorptionHIA+0.9791
Caco-2 PermeabilityCaco2+0.5933
P-glycoprotein SubstrateSubstrate0.7159
P-glycoprotein InhibitorInhibitor0.8563
Non-inhibitor0.6344
Renal Organic Cation TransporterInhibitor0.7091
Distribution
Subcellular localizationLysosome0.6756
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7145
CYP450 2D6 SubstrateNon-substrate0.6138
CYP450 3A4 SubstrateSubstrate0.6793
CYP450 1A2 InhibitorInhibitor0.5614
CYP450 2C9 InhibitorNon-inhibitor0.8223
CYP450 2D6 InhibitorNon-inhibitor0.5958
CYP450 2C19 InhibitorNon-inhibitor0.5732
CYP450 3A4 InhibitorNon-inhibitor0.9076
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5570
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8265
Inhibitor0.6202
AMES ToxicityNon AMES toxic0.6584
CarcinogensNon-carcinogens0.8697
Fish ToxicityHigh FHMT0.8952
Tetrahymena Pyriformis ToxicityHigh TPT0.7855
Honey Bee ToxicityLow HBT0.7149
BiodegradationNot ready biodegradable0.9970
Acute Oral ToxicityIII0.5724
Carcinogenicity (Three-class)Non-required0.6513

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2946LogS
Caco-2 Permeability0.8728LogPapp, cm/s
Rat Acute Toxicity2.8230LD50, mol/kg
Fish Toxicity1.5403pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5617pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link