Acetopromazine maleate (Predicted)

Basic Info

FADB-China IDP2103
Molecular NameAcetopromazine maleate
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7937
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9323
Similarity (based on MCS)0.7188
2D StructureNo image
SMILESCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.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-0.5224
Human Intestinal AbsorptionHIA+0.8312
Caco-2 PermeabilityCaco2+0.5951
P-glycoprotein SubstrateSubstrate0.8704
P-glycoprotein InhibitorInhibitor0.5771
Inhibitor0.7652
Renal Organic Cation TransporterNon-inhibitor0.6253
Distribution
Subcellular localizationMitochondria0.5287
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7215
CYP450 2D6 SubstrateNon-substrate0.5658
CYP450 3A4 SubstrateSubstrate0.5681
CYP450 1A2 InhibitorInhibitor0.5590
CYP450 2C9 InhibitorNon-inhibitor0.8304
CYP450 2D6 InhibitorNon-inhibitor0.5751
CYP450 2C19 InhibitorNon-inhibitor0.8040
CYP450 3A4 InhibitorNon-inhibitor0.7710
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9218
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9829
Non-inhibitor0.5284
AMES ToxicityNon AMES toxic0.7282
CarcinogensNon-carcinogens0.9163
Fish ToxicityHigh FHMT0.9418
Tetrahymena Pyriformis ToxicityHigh TPT0.8939
Honey Bee ToxicityLow HBT0.7283
BiodegradationNot ready biodegradable0.9810
Acute Oral ToxicityIII0.7292
Carcinogenicity (Three-class)Non-required0.6453

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1169LogS
Caco-2 Permeability0.9967LogPapp, cm/s
Rat Acute Toxicity2.5479LD50, mol/kg
Fish Toxicity1.2423pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7855pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link