Azaperone (Predicted)

Basic Info

FADB-China IDP2242
Molecular NameAzaperone
Basis for prediction Azaperol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7791
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7980
Similarity (based on MCS)0.9200
2D StructureNo image
SMILESO=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
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+0.9814
Human Intestinal AbsorptionHIA+0.9862
Caco-2 PermeabilityCaco2-0.5087
P-glycoprotein SubstrateSubstrate0.6315
P-glycoprotein InhibitorInhibitor0.6518
Inhibitor0.5991
Renal Organic Cation TransporterInhibitor0.6706
Distribution
Subcellular localizationMitochondria0.6973
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8848
CYP450 2D6 SubstrateNon-substrate0.5000
CYP450 3A4 SubstrateNon-substrate0.5714
CYP450 1A2 InhibitorInhibitor0.8906
CYP450 2C9 InhibitorInhibitor0.6520
CYP450 2D6 InhibitorInhibitor0.8377
CYP450 2C19 InhibitorNon-inhibitor0.5372
CYP450 3A4 InhibitorNon-inhibitor0.8033
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.9223
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5443
Inhibitor0.8653
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.8876
Fish ToxicityLow FHMT0.6224
Tetrahymena Pyriformis ToxicityHigh TPT0.9775
Honey Bee ToxicityLow HBT0.9229
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.7458
Carcinogenicity (Three-class)Non-required0.5637

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3679LogS
Caco-2 Permeability1.0314LogPapp, cm/s
Rat Acute Toxicity3.0949LD50, mol/kg
Fish Toxicity1.5764pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8039pIGC50, ug/L

References

TitleData Sources
Source CAC Veterinary Drug, ToxCast & Tox21 Chemicals
PubChem LinkURL Link