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Identification
Name2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate
Accession NumberDB01840  (EXPT01100)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganophosphorus Compounds
ClassOrganic Phosphonic Acids and Derivatives
SubclassOrganic Phosphonic Acids
Direct parentOrganic Phosphonic Acids
Alternative parentsSecondary Alcohols; 1,2-Diols; Polyamines; Primary Alcohols
Substituents1,2-diol; secondary alcohol; polyol; polyamine; primary alcohol; alcohol
Classification descriptionThis compound belongs to the organic phosphonic acids. These are organic compounds containing phosphonic acid.
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 - 0.8081
Blood Brain Barrier + 0.8325
Caco-2 permeable - 0.7029
P-glycoprotein substrate Non-substrate 0.7014
P-glycoprotein inhibitor I Non-inhibitor 0.9142
P-glycoprotein inhibitor II Non-inhibitor 0.9788
Renal organic cation transporter Non-inhibitor 0.9396
CYP450 2C9 substrate Non-substrate 0.7817
CYP450 2D6 substrate Non-substrate 0.827
CYP450 3A4 substrate Non-substrate 0.6141
CYP450 1A2 substrate Non-inhibitor 0.8298
CYP450 2C9 substrate Non-inhibitor 0.8733
CYP450 2D6 substrate Non-inhibitor 0.9057
CYP450 2C19 substrate Non-inhibitor 0.8688
CYP450 3A4 substrate Non-inhibitor 0.9259
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9589
Ames test Non AMES toxic 0.8407
Carcinogenicity Non-carcinogens 0.7743
Biodegradation Ready biodegradable 0.786
Rat acute toxicity 1.9683 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8683
hERG inhibition (predictor II) Non-inhibitor 0.8878
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.10e+01 g/lALOGPS
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 area138.45ChemAxon
rotatable bond count6ChemAxon
refractivity51.54ChemAxon
polarizability21.08ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
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 Compound448372
PubChem Substance46508308
HETD6P
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