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Identification
Name2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate
Accession NumberDB01840  (EXPT01100)
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: 242.1636
Monoisotopic: 242.055539346
Chemical FormulaC7H15O7P
InChI KeyCZQSGBWQBMZTMQ-AEVYZNAZSA-N
InChI
InChI=1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1
IUPAC Name
[(1E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-en-1-yl]phosphonic acid
SMILES
OCC[C@@H](O)[C@H](O)[C@H](O)\C=C\P(O)(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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-0.8081
Blood Brain Barrier+0.8325
Caco-2 permeable-0.7029
P-glycoprotein substrateNon-substrate0.7014
P-glycoprotein inhibitor INon-inhibitor0.9142
P-glycoprotein inhibitor IINon-inhibitor0.9788
Renal organic cation transporterNon-inhibitor0.9396
CYP450 2C9 substrateNon-substrate0.7817
CYP450 2D6 substrateNon-substrate0.827
CYP450 3A4 substrateNon-substrate0.6141
CYP450 1A2 substrateNon-inhibitor0.8298
CYP450 2C9 substrateNon-inhibitor0.8733
CYP450 2D6 substrateNon-inhibitor0.9057
CYP450 2C19 substrateNon-inhibitor0.8688
CYP450 3A4 substrateNon-inhibitor0.9259
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9589
Ames testNon AMES toxic0.8407
CarcinogenicityNon-carcinogens0.7743
BiodegradationReady biodegradable0.786
Rat acute toxicity1.9683 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8683
hERG inhibition (predictor II)Non-inhibitor0.8878
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility21.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.54ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area138.45 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.54 m3·mol-1ChemAxon
Polarizability21.08 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
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. Inositol-3-phosphate synthase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Inositol-3-phosphate synthase 1 Q9NPH2 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 17:16