Oxazepam (Predicted)

Basic Info

FADB-China IDP2676
Molecular NameOxazepam
Basis for prediction Diazepam
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6111
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7794
Similarity (based on MCS)0.9048
2D StructureNo image
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
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+0.9641
Human Intestinal AbsorptionHIA+0.9826
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.5170
P-glycoprotein InhibitorNon-inhibitor0.8866
Non-inhibitor0.9167
Renal Organic Cation TransporterNon-inhibitor0.8812
Distribution
Subcellular localizationMitochondria0.5892
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7692
CYP450 2D6 SubstrateNon-substrate0.8685
CYP450 3A4 SubstrateSubstrate0.5631
CYP450 1A2 InhibitorInhibitor0.8262
CYP450 2C9 InhibitorNon-inhibitor0.5063
CYP450 2D6 InhibitorNon-inhibitor0.8445
CYP450 2C19 InhibitorInhibitor0.5065
CYP450 3A4 InhibitorNon-inhibitor0.6563
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6407
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9990
Non-inhibitor0.8734
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.7711
Fish ToxicityHigh FHMT0.9526
Tetrahymena Pyriformis ToxicityHigh TPT0.9899
Honey Bee ToxicityLow HBT0.8693
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7272
Carcinogenicity (Three-class)Non-required0.7136

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8873LogS
Caco-2 Permeability1.5889LogPapp, cm/s
Rat Acute Toxicity1.8229LD50, mol/kg
Fish Toxicity1.3020pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7591pIGC50, ug/L

References

TitleData Sources
Source DrugBank, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals
PubChem LinkURL Link