Tungsten oxide (W4O11) (Predicted)

Basic Info

FADB-China IDP0737
Molecular NameTungsten oxide (W4O11)
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].[O-2].[O-2].[W]
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+0.9373
Human Intestinal AbsorptionHIA+0.9002
Caco-2 PermeabilityCaco2+0.6183
P-glycoprotein SubstrateNon-substrate0.8780
P-glycoprotein InhibitorNon-inhibitor0.9821
Non-inhibitor0.9877
Renal Organic Cation TransporterNon-inhibitor0.9352
Distribution
Subcellular localizationMitochondria0.5676
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8516
CYP450 2D6 SubstrateNon-substrate0.8952
CYP450 3A4 SubstrateNon-substrate0.8116
CYP450 1A2 InhibitorNon-inhibitor0.9020
CYP450 2C9 InhibitorNon-inhibitor0.9328
CYP450 2D6 InhibitorNon-inhibitor0.9564
CYP450 2C19 InhibitorNon-inhibitor0.9418
CYP450 3A4 InhibitorNon-inhibitor0.9800
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9386
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9411
Non-inhibitor0.9829
AMES ToxicityNon AMES toxic0.8729
CarcinogensCarcinogens 0.5923
Fish ToxicityLow FHMT0.8874
Tetrahymena Pyriformis ToxicityLow TPT0.8595
Honey Bee ToxicityHigh HBT0.7873
BiodegradationReady biodegradable0.9205
Acute Oral ToxicityIII0.5299
Carcinogenicity (Three-class)Non-required0.5903

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3640LogS
Caco-2 Permeability1.2261LogPapp, cm/s
Rat Acute Toxicity1.8822LD50, mol/kg
Fish Toxicity1.6282pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.0387pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link