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Identification
Name1,4-Dideoxy-O2-Sulfo-Glucuronic Acid
Accession NumberDB03935  (EXPT01845)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 242.204
Monoisotopic: 242.009637986
Chemical FormulaC6H10O8S
InChI KeyInChIKey=IRTONBQROPNEJZ-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrans
SubclassPyran Carboxylic Acids and Derivatives
Direct parentPyran Carboxylic Acids
Alternative parentsSulfuric Acid Monoesters; Oxanes; Secondary Alcohols; Ethers; Polyamines; Enolates; Carboxylic Acids
Substituentssulfuric acid monoester; oxane; sulfate-ester; sulfuric acid derivative; secondary alcohol; carboxylic acid derivative; carboxylic acid; enolate; ether; polyamine; alcohol
Classification descriptionThis compound belongs to the pyran carboxylic acids. These are compounds containing a pyran ring which bears a carboxylic acid group.
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 + 0.5658
Blood Brain Barrier + 0.8738
Caco-2 permeable - 0.6499
P-glycoprotein substrate Non-substrate 0.6899
P-glycoprotein inhibitor I Non-inhibitor 0.5468
P-glycoprotein inhibitor II Non-inhibitor 0.9834
Renal organic cation transporter Non-inhibitor 0.922
CYP450 2C9 substrate Non-substrate 0.8865
CYP450 2D6 substrate Non-substrate 0.8294
CYP450 3A4 substrate Non-substrate 0.5957
CYP450 1A2 substrate Non-inhibitor 0.8078
CYP450 2C9 substrate Non-inhibitor 0.8639
CYP450 2D6 substrate Non-inhibitor 0.9024
CYP450 2C19 substrate Non-inhibitor 0.8342
CYP450 3A4 substrate Non-inhibitor 0.985
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9878
Ames test Non AMES toxic 0.5746
Carcinogenicity Non-carcinogens 0.6436
Biodegradation Ready biodegradable 0.5809
Rat acute toxicity 2.2465 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9332
hERG inhibition (predictor II) Non-inhibitor 0.8185
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.52e+01 g/lALOGPS
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 area130.36ChemAxon
rotatable bond count3ChemAxon
refractivity43.66ChemAxon
polarizability20.16ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936835
PubChem Substance46508396
HETIDU
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23