Vanadium(III) sulfate (Predicted)

Basic Info

FADB-China IDP0898
Molecular NameVanadium(III) sulfate
Basis for prediction Ferrous sulfate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4444
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.2778
2D StructureNo image
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=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+0.9646
Human Intestinal AbsorptionHIA+0.7487
Caco-2 PermeabilityCaco2-0.6267
P-glycoprotein SubstrateNon-substrate0.9137
P-glycoprotein InhibitorNon-inhibitor0.9194
Non-inhibitor0.9904
Renal Organic Cation TransporterNon-inhibitor0.9521
Distribution
Subcellular localizationMitochondria0.5257
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8775
CYP450 2D6 SubstrateNon-substrate0.8213
CYP450 3A4 SubstrateNon-substrate0.7007
CYP450 1A2 InhibitorNon-inhibitor0.7768
CYP450 2C9 InhibitorNon-inhibitor0.7601
CYP450 2D6 InhibitorNon-inhibitor0.9115
CYP450 2C19 InhibitorNon-inhibitor0.7548
CYP450 3A4 InhibitorNon-inhibitor0.9759
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9577
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7988
Non-inhibitor0.9446
AMES ToxicityNon AMES toxic0.5773
CarcinogensCarcinogens 0.8111
Fish ToxicityLow FHMT0.6436
Tetrahymena Pyriformis ToxicityLow TPT0.7516
Honey Bee ToxicityHigh HBT0.7865
BiodegradationReady biodegradable0.9430
Acute Oral ToxicityIII0.6069
Carcinogenicity (Three-class)Non-required0.6624

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.8078LogS
Caco-2 Permeability0.1825LogPapp, cm/s
Rat Acute Toxicity2.4160LD50, mol/kg
Fish Toxicity1.6595pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0320pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link