Metomidate hydrochloride (Predicted)

Basic Info

FADB-China IDP0132
Molecular NameMetomidate hydrochloride
Basis for prediction Hypnodil V
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9833
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9444
2D StructureNo image
SMILESCOC(=O)c1cncn1C(C)c1ccccc1.Cl
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+0.9599
Human Intestinal AbsorptionHIA+0.9922
Caco-2 PermeabilityCaco2+0.7113
P-glycoprotein SubstrateNon-substrate0.8063
P-glycoprotein InhibitorNon-inhibitor0.9186
Non-inhibitor0.8445
Renal Organic Cation TransporterNon-inhibitor0.8118
Distribution
Subcellular localizationMitochondria0.7125
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7207
CYP450 2D6 SubstrateNon-substrate0.8874
CYP450 3A4 SubstrateNon-substrate0.6619
CYP450 1A2 InhibitorInhibitor0.7695
CYP450 2C9 InhibitorNon-inhibitor0.9038
CYP450 2D6 InhibitorNon-inhibitor0.8832
CYP450 2C19 InhibitorInhibitor0.6024
CYP450 3A4 InhibitorInhibitor0.5998
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6619
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9626
Non-inhibitor0.8592
AMES ToxicityNon AMES toxic0.7381
CarcinogensNon-carcinogens0.8917
Fish ToxicityHigh FHMT0.7013
Tetrahymena Pyriformis ToxicityHigh TPT0.7507
Honey Bee ToxicityLow HBT0.7994
BiodegradationNot ready biodegradable0.8774
Acute Oral ToxicityII0.5238
Carcinogenicity (Three-class)Non-required0.4831

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7306LogS
Caco-2 Permeability1.4416LogPapp, cm/s
Rat Acute Toxicity2.7883LD50, mol/kg
Fish Toxicity1.0721pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5413pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link