Vanadium pentoxide (Predicted)

Basic Info

FADB-China IDP0395
Molecular NameVanadium pentoxide
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
SMILESO.O.O.O.O.[V].[V]
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+0.8218
Human Intestinal AbsorptionHIA+0.8318
Caco-2 PermeabilityCaco2-0.5597
P-glycoprotein SubstrateNon-substrate0.8144
P-glycoprotein InhibitorNon-inhibitor0.9850
Non-inhibitor0.9791
Renal Organic Cation TransporterNon-inhibitor0.9421
Distribution
Subcellular localizationMitochondria0.5777
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8473
CYP450 2D6 SubstrateNon-substrate0.9037
CYP450 3A4 SubstrateNon-substrate0.8087
CYP450 1A2 InhibitorNon-inhibitor0.9272
CYP450 2C9 InhibitorNon-inhibitor0.9222
CYP450 2D6 InhibitorNon-inhibitor0.9665
CYP450 2C19 InhibitorNon-inhibitor0.9496
CYP450 3A4 InhibitorNon-inhibitor0.9603
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9542
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9673
Non-inhibitor0.9792
AMES ToxicityNon AMES toxic0.8473
CarcinogensCarcinogens 0.5590
Fish ToxicityLow FHMT0.9076
Tetrahymena Pyriformis ToxicityLow TPT0.9020
Honey Bee ToxicityHigh HBT0.7407
BiodegradationReady biodegradable0.6374
Acute Oral ToxicityIII0.6084
Carcinogenicity (Three-class)Non-required0.6720

ADMET -- Regression

Model Value Unit
Aqueous solubility0.3147LogS
Caco-2 Permeability0.6572LogPapp, cm/s
Rat Acute Toxicity1.5767LD50, mol/kg
Fish Toxicity2.1056pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1370pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link