Acetophenazine (Predicted)

Basic Info

FADB-China IDP2097
Molecular NameAcetophenazine
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6562
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9040
Similarity (based on MCS)0.6562
2D StructureNo image
SMILESCC(=O)c1ccc2c(c1)N(CCCN1CCN(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+0.9469
Human Intestinal AbsorptionHIA+0.9893
Caco-2 PermeabilityCaco2-0.5303
P-glycoprotein SubstrateSubstrate0.8460
P-glycoprotein InhibitorInhibitor0.8809
Inhibitor0.6834
Renal Organic Cation TransporterInhibitor0.5248
Distribution
Subcellular localizationMitochondria0.7183
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6788
CYP450 2D6 SubstrateSubstrate0.7697
CYP450 3A4 SubstrateNon-substrate0.6440
CYP450 1A2 InhibitorInhibitor0.8354
CYP450 2C9 InhibitorNon-inhibitor0.9186
CYP450 2D6 InhibitorInhibitor0.8979
CYP450 2C19 InhibitorNon-inhibitor0.8746
CYP450 3A4 InhibitorNon-inhibitor0.7426
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8509
Inhibitor0.7117
AMES ToxicityNon AMES toxic0.8170
CarcinogensNon-carcinogens0.8910
Fish ToxicityHigh FHMT0.5000
Tetrahymena Pyriformis ToxicityHigh TPT0.8217
Honey Bee ToxicityLow HBT0.7969
BiodegradationNot ready biodegradable0.9893
Acute Oral ToxicityII0.6084
Carcinogenicity (Three-class)Non-required0.7029

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5421LogS
Caco-2 Permeability1.3884LogPapp, cm/s
Rat Acute Toxicity2.7720LD50, mol/kg
Fish Toxicity1.9473pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4316pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link