Oxide (Predicted)

Basic Info

FADB-China IDP0360
Molecular NameOxide
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILES[O-2]
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+0.9770
Human Intestinal AbsorptionHIA+0.8379
Caco-2 PermeabilityCaco2+0.7448
P-glycoprotein SubstrateNon-substrate0.8842
P-glycoprotein InhibitorNon-inhibitor0.9874
Non-inhibitor0.9880
Renal Organic Cation TransporterNon-inhibitor0.9246
Distribution
Subcellular localizationLysosome0.4965
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8453
CYP450 2D6 SubstrateNon-substrate0.8988
CYP450 3A4 SubstrateNon-substrate0.8232
CYP450 1A2 InhibitorNon-inhibitor0.8801
CYP450 2C9 InhibitorNon-inhibitor0.9532
CYP450 2D6 InhibitorNon-inhibitor0.9656
CYP450 2C19 InhibitorNon-inhibitor0.9624
CYP450 3A4 InhibitorNon-inhibitor0.9884
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9227
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9162
Non-inhibitor0.9772
AMES ToxicityNon AMES toxic0.9132
CarcinogensCarcinogens 0.6462
Fish ToxicityLow FHMT0.7940
Tetrahymena Pyriformis ToxicityLow TPT0.6999
Honey Bee ToxicityHigh HBT0.8101
BiodegradationReady biodegradable0.9047
Acute Oral ToxicityIII0.4487
Carcinogenicity (Three-class)Non-required0.5716

ADMET -- Regression

Model Value Unit
Aqueous solubility0.1660LogS
Caco-2 Permeability1.4940LogPapp, cm/s
Rat Acute Toxicity2.1111LD50, mol/kg
Fish Toxicity1.5445pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8187pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link