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Identification
NameMeta Vanadate
Accession NumberDB02681  (EXPT03214)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 660.5791
Monoisotopic: 660.511123543
Chemical FormulaO19V7
InChI KeyInChIKey=ONZDNYIINYVFKD-UHFFFAOYSA-N
InChI
InChI=1S/19O.7V/q;;;;;;;;;;;;;;;2*-1;2*+1;;;;;;;
IUPAC Name
2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-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
Mass SpecNot Available
Taxonomy
KingdomInorganic Compounds
SuperclassMixed Metal/Non-metal Compounds
ClassMiscellaneous Mixed Metal/Non-metals
SubclassMiscellaneous Metallic Oxoanionic Compounds
Direct parentMiscellaneous Vanadates
Alternative parentsNot Available
SubstituentsNot Available
Classification descriptionThis compound belongs to the miscellaneous vanadates. These are inorganic compounds in which the largest metallic oxoanion is vanadate, to which either no atom or a non metal atom is bonded.
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
Property Value Probability
Human Intestinal Absorption - 0.5984
Blood Brain Barrier + 0.9853
Caco-2 permeable - 0.6579
P-glycoprotein substrate Non-substrate 0.8684
P-glycoprotein inhibitor I Non-inhibitor 0.949
P-glycoprotein inhibitor II Non-inhibitor 0.9596
Renal organic cation transporter Non-inhibitor 0.9467
CYP450 2C9 substrate Non-substrate 0.8832
CYP450 2D6 substrate Non-substrate 0.8533
CYP450 3A4 substrate Non-substrate 0.7131
CYP450 1A2 substrate Non-inhibitor 0.8782
CYP450 2C9 substrate Non-inhibitor 0.8658
CYP450 2D6 substrate Non-inhibitor 0.9298
CYP450 2C19 substrate Non-inhibitor 0.8442
CYP450 3A4 substrate Non-inhibitor 0.9592
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9604
Ames test Non AMES toxic 0.829
Carcinogenicity Carcinogens 0.6414
Biodegradation Ready biodegradable 0.7295
Rat acute toxicity 2.6075 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.858
hERG inhibition (predictor II) Non-inhibitor 0.9717
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 area313.67ChemAxon
rotatable bond count10ChemAxon
refractivity50.57ChemAxon
polarizability33.91ChemAxon
number of rings0ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Substance46508307
HETV7O
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. 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

2. 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

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