Etomidate (Predicted)

Basic Info

FADB-China IDP0131
Molecular NameEtomidate
Basis for prediction Hypnodil V
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8689
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9512
Similarity (based on MCS)0.9444
2D StructureNo image
SMILESCCOC(=O)c1cncn1C(C)c1ccccc1
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+0.9500
Human Intestinal AbsorptionHIA+0.9908
Caco-2 PermeabilityCaco2+0.6275
P-glycoprotein SubstrateNon-substrate0.7386
P-glycoprotein InhibitorNon-inhibitor0.8567
Non-inhibitor0.8597
Renal Organic Cation TransporterNon-inhibitor0.7918
Distribution
Subcellular localizationMitochondria0.8091
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7947
CYP450 2D6 SubstrateNon-substrate0.9117
CYP450 3A4 SubstrateNon-substrate0.7671
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorInhibitor0.5432
CYP450 3A4 InhibitorInhibitor0.7959
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8357
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9622
Non-inhibitor0.8553
AMES ToxicityNon AMES toxic0.7989
CarcinogensNon-carcinogens0.8795
Fish ToxicityHigh FHMT0.6638
Tetrahymena Pyriformis ToxicityHigh TPT0.8213
Honey Bee ToxicityLow HBT0.7769
BiodegradationNot ready biodegradable0.5121
Acute Oral ToxicityIII0.5026
Carcinogenicity (Three-class)Non-required0.5194

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.6775LogS
Caco-2 Permeability1.2955LogPapp, cm/s
Rat Acute Toxicity2.5459LD50, mol/kg
Fish Toxicity1.5173pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3816pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link