Alimemazine (Predicted)

Basic Info

FADB-China IDP1843
Molecular NameAlimemazine
Basis for prediction Chlorpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6104
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8382
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(CN(C)C)CN1c2ccccc2Sc2ccccc21
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+0.9886
Human Intestinal AbsorptionHIA+0.9738
Caco-2 PermeabilityCaco2+0.7965
P-glycoprotein SubstrateSubstrate0.6637
P-glycoprotein InhibitorInhibitor0.6501
Inhibitor0.7613
Renal Organic Cation TransporterNon-inhibitor0.5286
Distribution
Subcellular localizationMitochondria0.5687
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7739
CYP450 2D6 SubstrateSubstrate0.7480
CYP450 3A4 SubstrateSubstrate0.5224
CYP450 1A2 InhibitorNon-inhibitor0.8040
CYP450 2C9 InhibitorNon-inhibitor0.9195
CYP450 2D6 InhibitorInhibitor0.9381
CYP450 2C19 InhibitorNon-inhibitor0.8436
CYP450 3A4 InhibitorNon-inhibitor0.6702
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6487
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9819
Inhibitor0.8180
AMES ToxicityNon AMES toxic0.7784
CarcinogensNon-carcinogens0.9034
Fish ToxicityHigh FHMT0.8027
Tetrahymena Pyriformis ToxicityHigh TPT0.7034
Honey Bee ToxicityLow HBT0.6673
BiodegradationNot ready biodegradable0.9968
Acute Oral ToxicityII0.7388
Carcinogenicity (Three-class)Non-required0.6246

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5833LogS
Caco-2 Permeability1.6276LogPapp, cm/s
Rat Acute Toxicity3.1217LD50, mol/kg
Fish Toxicity1.6358pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8404pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link