Ethymemazine (Predicted)

Basic Info

FADB-China IDP2102
Molecular NameEthymemazine
Basis for prediction Propionylpromazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6548
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8584
Similarity (based on MCS)0.8800
2D StructureNo image
SMILESCCc1ccc2c(c1)N(CC(C)CN(C)C)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+0.9866
Human Intestinal AbsorptionHIA+0.9894
Caco-2 PermeabilityCaco2+0.7670
P-glycoprotein SubstrateSubstrate0.7040
P-glycoprotein InhibitorInhibitor0.6980
Inhibitor0.6302
Renal Organic Cation TransporterNon-inhibitor0.5960
Distribution
Subcellular localizationMitochondria0.5070
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7990
CYP450 2D6 SubstrateSubstrate0.6679
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.8586
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.9102
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.7651
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6685
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9849
Inhibitor0.8210
AMES ToxicityNon AMES toxic0.7543
CarcinogensNon-carcinogens0.8762
Fish ToxicityHigh FHMT0.8242
Tetrahymena Pyriformis ToxicityHigh TPT0.7604
Honey Bee ToxicityLow HBT0.6588
BiodegradationNot ready biodegradable0.9951
Acute Oral ToxicityII0.6901
Carcinogenicity (Three-class)Non-required0.6279

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.7250LogS
Caco-2 Permeability1.6277LogPapp, cm/s
Rat Acute Toxicity3.0520LD50, mol/kg
Fish Toxicity1.6454pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8047pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link