Acepromazine (Predicted)

Basic Info

FADB-China IDP0091
Molecular NameAcepromazine
Basis for prediction Propionylpromazine
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
SMILESCC(=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+0.9844
Human Intestinal AbsorptionHIA+0.9852
Caco-2 PermeabilityCaco2+0.8203
P-glycoprotein SubstrateSubstrate0.8092
P-glycoprotein InhibitorInhibitor0.8563
Inhibitor0.8570
Renal Organic Cation TransporterInhibitor0.7087
Distribution
Subcellular localizationMitochondria0.4659
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7438
CYP450 2D6 SubstrateSubstrate0.8618
CYP450 3A4 SubstrateSubstrate0.6468
CYP450 1A2 InhibitorInhibitor0.9106
CYP450 2C9 InhibitorNon-inhibitor0.9319
CYP450 2D6 InhibitorInhibitor0.9115
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.9105
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7333
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9537
Inhibitor0.7813
AMES ToxicityNon AMES toxic0.8490
CarcinogensNon-carcinogens0.9292
Fish ToxicityHigh FHMT0.6477
Tetrahymena Pyriformis ToxicityHigh TPT0.6541
Honey Bee ToxicityLow HBT0.7401
BiodegradationNot ready biodegradable0.9829
Acute Oral ToxicityIII0.7696
Carcinogenicity (Three-class)Non-required0.7124

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1744LogS
Caco-2 Permeability1.6575LogPapp, cm/s
Rat Acute Toxicity2.7963LD50, mol/kg
Fish Toxicity1.5114pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7452pIGC50, ug/L

References

TitleData Sources
Source DrugBank, National Health Commission of the People's Republic of China
PubChem LinkURL Link