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Identification
NameMeta Vanadate
Accession NumberDB02681  (EXPT03214)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 660.5791
Monoisotopic: 660.511123543
Chemical FormulaO19V7
InChI KeyONZDNYIINYVFKD-UHFFFAOYSA-N
InChI
InChI=1S/19O.7V/q;;;;;;;;;;;;;;;2*-1;2*+1;;;;;;;
IUPAC Name
2,8-bis[oxido(oxo)vanadio]-1,1,1,3,3,5,5,7,9,9,9-undecaoxopentavanadoxane-2,8-diium
SMILES
[O-][V](=O)[O+]([V](=O)O[V](=O)(=O)O[V](=O)(=O)[O+]([V]([O-])=O)[V](=O)(=O)=O)[V](=O)(=O)=O
Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as miscellaneous orthovanadates. These are inorganic compounds in which the largest metallic oxoanion is orthovanadate, to which either no atom or a non metal atom is bonded.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassMiscellaneous metallic oxoanionic compounds
Direct ParentMiscellaneous orthovanadates
Alternative Parents
Substituents
  • Orthovanadate
  • Inorganic oxide
  • Inorganic salt
  • Acyclic compound
Molecular FrameworkAcyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5984
Blood Brain Barrier+0.9853
Caco-2 permeable-0.6579
P-glycoprotein substrateNon-substrate0.8684
P-glycoprotein inhibitor INon-inhibitor0.949
P-glycoprotein inhibitor IINon-inhibitor0.9596
Renal organic cation transporterNon-inhibitor0.9467
CYP450 2C9 substrateNon-substrate0.8832
CYP450 2D6 substrateNon-substrate0.8533
CYP450 3A4 substrateNon-substrate0.7131
CYP450 1A2 substrateNon-inhibitor0.8782
CYP450 2C9 substrateNon-inhibitor0.8658
CYP450 2D6 substrateNon-inhibitor0.9298
CYP450 2C19 substrateNon-inhibitor0.8442
CYP450 3A4 substrateNon-inhibitor0.9592
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9604
Ames testNon AMES toxic0.829
CarcinogenicityCarcinogens 0.6414
BiodegradationReady biodegradable0.7295
Rat acute toxicity2.6075 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.858
hERG inhibition (predictor II)Non-inhibitor0.9717
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
logP-5.5ChemAxon
pKa (Strongest Acidic)10.44ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area313.67 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity50.57 m3·mol-1ChemAxon
Polarizability33.91 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Uridine phosphorylase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Uridine phosphorylase P12758 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Cyclin-dependent kinases regulatory subunit 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin-dependent kinases regulatory subunit 1 P61024 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18