Diazoxon (Predicted)

Basic Info

FADB-China IDP2112
Molecular NameDiazoxon
Basis for prediction Diazinon
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8033
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7323
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESCCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1
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+0.9522
Human Intestinal AbsorptionHIA+0.9734
Caco-2 PermeabilityCaco2-0.5545
P-glycoprotein SubstrateNon-substrate0.7504
P-glycoprotein InhibitorNon-inhibitor0.8192
Non-inhibitor0.9941
Renal Organic Cation TransporterNon-inhibitor0.9123
Distribution
Subcellular localizationMitochondria0.7688
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8171
CYP450 2D6 SubstrateNon-substrate0.7389
CYP450 3A4 SubstrateSubstrate0.5239
CYP450 1A2 InhibitorNon-inhibitor0.6184
CYP450 2C9 InhibitorNon-inhibitor0.7083
CYP450 2D6 InhibitorNon-inhibitor0.9249
CYP450 2C19 InhibitorNon-inhibitor0.6519
CYP450 3A4 InhibitorNon-inhibitor0.6149
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8909
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9578
Non-inhibitor0.9468
AMES ToxicityAMES toxic0.7733
CarcinogensNon-carcinogens0.8077
Fish ToxicityLow FHMT0.7019
Tetrahymena Pyriformis ToxicityHigh TPT0.8684
Honey Bee ToxicityHigh HBT0.7413
BiodegradationNot ready biodegradable0.7770
Acute Oral ToxicityII0.4387
Carcinogenicity (Three-class)Non-required0.6142

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7867LogS
Caco-2 Permeability0.7290LogPapp, cm/s
Rat Acute Toxicity3.2977LD50, mol/kg
Fish Toxicity1.6781pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3326pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link