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Identification
Name4,5-Dehydro-D-Glucuronic Acid
Accession NumberDB02305  (EXPT01556)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 176.1241
Monoisotopic: 176.032087988
Chemical FormulaC6H8O6
InChI KeyIAKKJSVSFCTLRY-OJIOTJFOSA-N
InChI
InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m1/s1
IUPAC Name
(2S,3S,4R)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES
O[C@H]1OC(=C[C@@H](O)[C@@H]1O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrans
SubclassPyran Carboxylic Acids and Derivatives
Direct parentPyran Carboxylic Acids and Derivatives
Alternative parentsSecondary Alcohols; 1,2-Diols; Hemiacetals; Enolates; Polyamines; Carboxylic Acids
Substituents1,2-diol; hemiacetal; polyol; secondary alcohol; enolate; polyamine; carboxylic acid; carboxylic acid derivative; alcohol
Classification descriptionThis compound belongs to the pyran carboxylic acids and derivatives. These are compounds containing a pyran ring which bears a carboxylic acid group (or a derivative thereof).
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 + 0.5288
Blood Brain Barrier + 0.5262
Caco-2 permeable - 0.642
P-glycoprotein substrate Non-substrate 0.6102
P-glycoprotein inhibitor I Non-inhibitor 0.9235
P-glycoprotein inhibitor II Non-inhibitor 0.9902
Renal organic cation transporter Non-inhibitor 0.9333
CYP450 2C9 substrate Non-substrate 0.847
CYP450 2D6 substrate Non-substrate 0.904
CYP450 3A4 substrate Non-substrate 0.7081
CYP450 1A2 substrate Non-inhibitor 0.9408
CYP450 2C9 substrate Non-inhibitor 0.9526
CYP450 2D6 substrate Non-inhibitor 0.9666
CYP450 2C19 substrate Non-inhibitor 0.9421
CYP450 3A4 substrate Non-inhibitor 0.8533
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8984
Ames test Non AMES toxic 0.9062
Carcinogenicity Non-carcinogens 0.9421
Biodegradation Ready biodegradable 0.7625
Rat acute toxicity 1.8269 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9689
hERG inhibition (predictor II) Non-inhibitor 0.9711
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.08e+02 g/lALOGPS
logP-1.7ALOGPS
logP-1.9ChemAxon
logS0.07ALOGPS
pKa (strongest acidic)3.3ChemAxon
pKa (strongest basic)-3.5ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area107.22ChemAxon
rotatable bond count1ChemAxon
refractivity36.15ChemAxon
polarizability14.88ChemAxon
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
HETGCD
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Chondroitinase-AC

Kind: protein

Organism: Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)

Pharmacological action: unknown

Components

Name UniProt ID Details
Chondroitinase-AC Q59288 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

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