Acetophenazine dimaleate (Predicted)

Basic Info

FADB-China IDP2101
Molecular NameAcetophenazine dimaleate
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5385
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8857
Similarity (based on MCS)0.4375
2D StructureNo image
SMILESCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
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-0.5633
Human Intestinal AbsorptionHIA+0.8530
Caco-2 PermeabilityCaco2-0.6529
P-glycoprotein SubstrateSubstrate0.9040
P-glycoprotein InhibitorInhibitor0.7478
Non-inhibitor0.7130
Renal Organic Cation TransporterNon-inhibitor0.6838
Distribution
Subcellular localizationMitochondria0.7933
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6845
CYP450 2D6 SubstrateNon-substrate0.5889
CYP450 3A4 SubstrateNon-substrate0.6688
CYP450 1A2 InhibitorNon-inhibitor0.5747
CYP450 2C9 InhibitorNon-inhibitor0.8370
CYP450 2D6 InhibitorNon-inhibitor0.5603
CYP450 2C19 InhibitorNon-inhibitor0.8180
CYP450 3A4 InhibitorNon-inhibitor0.5752
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6580
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9105
Inhibitor0.5517
AMES ToxicityNon AMES toxic0.7820
CarcinogensNon-carcinogens0.9077
Fish ToxicityHigh FHMT0.9215
Tetrahymena Pyriformis ToxicityHigh TPT0.9204
Honey Bee ToxicityLow HBT0.7907
BiodegradationNot ready biodegradable0.9902
Acute Oral ToxicityIII0.5370
Carcinogenicity (Three-class)Non-required0.6684

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6011LogS
Caco-2 Permeability0.6979LogPapp, cm/s
Rat Acute Toxicity2.4944LD50, mol/kg
Fish Toxicity1.6985pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5039pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link