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Identification
Name1,4-Dideoxy-O2-Sulfo-Glucuronic Acid
Accession NumberDB03935  (EXPT01845)
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: 242.204
Monoisotopic: 242.009637986
Chemical FormulaC6H10O8S
InChI KeyIRTONBQROPNEJZ-UOWFLXDJSA-N
InChI
InChI=1S/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/t3-,4-,5-/m1/s1
IUPAC Name
(2R,4R,5R)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid
SMILES
O[C@@H]1C[C@@H](OC[C@H]1OS(O)(=O)=O)C(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyran carboxylic acids. These are compounds containing a pyran ring which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyran carboxylic acids and derivatives
Direct ParentPyran carboxylic acids
Alternative Parents
Substituents
  • Pyran carboxylic acid or derivatives
  • Sulfuric acid monoester
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Oxane
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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+0.5658
Blood Brain Barrier+0.8738
Caco-2 permeable-0.6499
P-glycoprotein substrateNon-substrate0.6899
P-glycoprotein inhibitor INon-inhibitor0.5468
P-glycoprotein inhibitor IINon-inhibitor0.9834
Renal organic cation transporterNon-inhibitor0.922
CYP450 2C9 substrateNon-substrate0.8865
CYP450 2D6 substrateNon-substrate0.8294
CYP450 3A4 substrateNon-substrate0.5957
CYP450 1A2 substrateNon-inhibitor0.8078
CYP450 2C9 substrateNon-inhibitor0.8639
CYP450 2D6 substrateNon-inhibitor0.9024
CYP450 2C19 substrateNon-inhibitor0.8342
CYP450 3A4 substrateNon-inhibitor0.985
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9878
Ames testNon AMES toxic0.5746
CarcinogenicityNon-carcinogens0.6436
BiodegradationReady biodegradable0.5809
Rat acute toxicity2.2465 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9332
hERG inhibition (predictor II)Non-inhibitor0.8185
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility55.2 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.4ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.66 m3·mol-1ChemAxon
Polarizability20.16 Å3ChemAxon
Number of Rings1ChemAxon
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. Fibroblast growth factor 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fibroblast growth factor 2 P09038 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. Annexin A5

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Annexin A5 P08758 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 17:23