Aceprometazine (Predicted)

Basic Info

FADB-China IDP2096
Molecular NameAceprometazine
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6988
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8656
Similarity (based on MCS)0.7407
2D StructureNo image
SMILESCC(=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+0.9852
Human Intestinal AbsorptionHIA+0.9920
Caco-2 PermeabilityCaco2+0.8427
P-glycoprotein SubstrateSubstrate0.8358
P-glycoprotein InhibitorInhibitor0.9139
Inhibitor0.5926
Renal Organic Cation TransporterInhibitor0.5135
Distribution
Subcellular localizationMitochondria0.6635
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7768
CYP450 2D6 SubstrateSubstrate0.8188
CYP450 3A4 SubstrateSubstrate0.5876
CYP450 1A2 InhibitorInhibitor0.8793
CYP450 2C9 InhibitorNon-inhibitor0.9009
CYP450 2D6 InhibitorInhibitor0.7954
CYP450 2C19 InhibitorNon-inhibitor0.8674
CYP450 3A4 InhibitorNon-inhibitor0.7954
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5333
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9729
Inhibitor0.7319
AMES ToxicityNon AMES toxic0.8613
CarcinogensNon-carcinogens0.8886
Fish ToxicityHigh FHMT0.7633
Tetrahymena Pyriformis ToxicityHigh TPT0.7531
Honey Bee ToxicityLow HBT0.6681
BiodegradationNot ready biodegradable0.9941
Acute Oral ToxicityIII0.6733
Carcinogenicity (Three-class)Non-required0.7174

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9896LogS
Caco-2 Permeability2.2522LogPapp, cm/s
Rat Acute Toxicity2.6833LD50, mol/kg
Fish Toxicity1.2743pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8714pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link