Trivanadate

Identification

Name
Trivanadate
Accession Number
DB04219  (EXPT03215)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 281.8276
Monoisotopic: 281.799033033
Chemical Formula
HO8V3
InChI Key
YEAGUQJQPBKCCU-UHFFFAOYSA-M
InChI
InChI=1S/H2O.7O.3V/h1H2;;;;;;;;;;/q;;;;;;;-1;;;+1/p-1
IUPAC Name
3-hydroxy-3,5,5-trioxotrivanadoxan-1-oylolate
SMILES
O[V](=O)(O[V]([O-])=O)O[V](=O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
131704270
PubChem Substance
46508505
ChemSpider
22378453
HET
VA3
Wikipedia
Vanadate

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
logP-1.9ChemAxon
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area130.03 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity12.48 m3·mol-1ChemAxon
Polarizability14.53 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8315
Blood Brain Barrier+0.9284
Caco-2 permeable-0.7645
P-glycoprotein substrateNon-substrate0.8102
P-glycoprotein inhibitor INon-inhibitor0.9592
P-glycoprotein inhibitor IINon-inhibitor0.9744
Renal organic cation transporterNon-inhibitor0.9479
CYP450 2C9 substrateNon-substrate0.8165
CYP450 2D6 substrateNon-substrate0.8503
CYP450 3A4 substrateNon-substrate0.7324
CYP450 1A2 substrateNon-inhibitor0.8951
CYP450 2C9 inhibitorNon-inhibitor0.8839
CYP450 2D6 inhibitorNon-inhibitor0.9244
CYP450 2C19 inhibitorNon-inhibitor0.8733
CYP450 3A4 inhibitorNon-inhibitor0.9219
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9478
Ames testNon AMES toxic0.8491
CarcinogenicityCarcinogens 0.5945
BiodegradationNot ready biodegradable0.8801
Rat acute toxicity1.9628 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9319
hERG inhibition (predictor II)Non-inhibitor0.9494
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:53