Propiomazine (Predicted)

Basic Info

FADB-China IDP2098
Molecular NamePropiomazine
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8118
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9049
Similarity (based on MCS)0.7778
2D StructureNo image
SMILESCCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
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+0.9837
Human Intestinal AbsorptionHIA+0.9960
Caco-2 PermeabilityCaco2+0.7960
P-glycoprotein SubstrateSubstrate0.8544
P-glycoprotein InhibitorInhibitor0.9338
Non-inhibitor0.7772
Renal Organic Cation TransporterNon-inhibitor0.5594
Distribution
Subcellular localizationMitochondria0.6200
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8106
CYP450 2D6 SubstrateSubstrate0.7113
CYP450 3A4 SubstrateSubstrate0.5966
CYP450 1A2 InhibitorInhibitor0.8364
CYP450 2C9 InhibitorNon-inhibitor0.8827
CYP450 2D6 InhibitorInhibitor0.7359
CYP450 2C19 InhibitorNon-inhibitor0.8787
CYP450 3A4 InhibitorNon-inhibitor0.7492
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5182
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9731
Inhibitor0.6987
AMES ToxicityNon AMES toxic0.8431
CarcinogensNon-carcinogens0.8384
Fish ToxicityHigh FHMT0.6623
Tetrahymena Pyriformis ToxicityHigh TPT0.8527
Honey Bee ToxicityLow HBT0.6804
BiodegradationNot ready biodegradable0.9930
Acute Oral ToxicityIII0.6140
Carcinogenicity (Three-class)Non-required0.7022

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0306LogS
Caco-2 Permeability2.2261LogPapp, cm/s
Rat Acute Toxicity2.7773LD50, mol/kg
Fish Toxicity1.4171pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8095pIGC50, ug/L

References

TitleData Sources
Source DrugBank, T3DB
PubChem LinkURL Link