Propionylpromazine (Predicted)

Basic Info

FADB-China IDP0098
Molecular NamePropionylpromazine
Basis for prediction Acepromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8929
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9588
Similarity (based on MCS)0.9583
2D StructureNo image
SMILESCCC(=O)c1ccc2c(c1)N(CCCN(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+0.9852
Human Intestinal AbsorptionHIA+0.9926
Caco-2 PermeabilityCaco2+0.7776
P-glycoprotein SubstrateSubstrate0.8298
P-glycoprotein InhibitorInhibitor0.8827
Inhibitor0.5576
Renal Organic Cation TransporterInhibitor0.6372
Distribution
Subcellular localizationPlasma membrane0.4586
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7818
CYP450 2D6 SubstrateSubstrate0.7478
CYP450 3A4 SubstrateSubstrate0.6501
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8933
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8976
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6821
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9541
Inhibitor0.7619
AMES ToxicityNon AMES toxic0.8320
CarcinogensNon-carcinogens0.8937
Fish ToxicityHigh FHMT0.5399
Tetrahymena Pyriformis ToxicityHigh TPT0.7875
Honey Bee ToxicityLow HBT0.7414
BiodegradationNot ready biodegradable0.9797
Acute Oral ToxicityIII0.7407
Carcinogenicity (Three-class)Non-required0.7026

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1882LogS
Caco-2 Permeability1.6875LogPapp, cm/s
Rat Acute Toxicity2.8641LD50, mol/kg
Fish Toxicity1.5978pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7091pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link