Piperacetazine (Predicted)

Basic Info

FADB-China IDP2100
Molecular NamePiperacetazine
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6562
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9044
Similarity (based on MCS)0.6562
2D StructureNo image
SMILESCC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)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+0.9788
Human Intestinal AbsorptionHIA+0.9895
Caco-2 PermeabilityCaco2+0.5000
P-glycoprotein SubstrateSubstrate0.7780
P-glycoprotein InhibitorInhibitor0.8552
Inhibitor0.7226
Renal Organic Cation TransporterInhibitor0.6003
Distribution
Subcellular localizationMitochondria0.7102
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6665
CYP450 2D6 SubstrateSubstrate0.7037
CYP450 3A4 SubstrateNon-substrate0.6253
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8086
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5328
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8795
Inhibitor0.7246
AMES ToxicityNon AMES toxic0.7714
CarcinogensNon-carcinogens0.9008
Fish ToxicityLow FHMT0.5098
Tetrahymena Pyriformis ToxicityHigh TPT0.8350
Honey Bee ToxicityLow HBT0.7879
BiodegradationNot ready biodegradable0.9680
Acute Oral ToxicityII0.7409
Carcinogenicity (Three-class)Non-required0.6887

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7054LogS
Caco-2 Permeability1.3969LogPapp, cm/s
Rat Acute Toxicity2.9912LD50, mol/kg
Fish Toxicity1.9568pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4258pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link