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Identification
NameO3-Sulfonylgalactose
Accession NumberDB01818  (EXPT02894)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 260.219
Monoisotopic: 260.020202672
Chemical FormulaC6H12O9S
InChI KeyHHRMGTRTCHNCRO-XKTQNOIPSA-N
InChI
InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m0/s1
IUPAC Name
[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
SMILES
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassMonosaccharides
Direct parentHexoses
Alternative parentsSulfuric Acid Monoesters; Oxanes; Polyols; Hemiacetals; Secondary Alcohols; Polyamines; Primary Alcohols
Substituentssulfuric acid monoester; oxane; sulfate-ester; sulfuric acid derivative; secondary alcohol; hemiacetal; polyol; polyamine; ether; primary alcohol; alcohol
Classification descriptionThis compound belongs to the hexoses. These are monosaccharides in which the sugar unit is a hexose.
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 - 0.9094
Blood Brain Barrier + 0.8385
Caco-2 permeable - 0.6641
P-glycoprotein substrate Non-substrate 0.773
P-glycoprotein inhibitor I Non-inhibitor 0.6552
P-glycoprotein inhibitor II Non-inhibitor 0.9906
Renal organic cation transporter Non-inhibitor 0.9158
CYP450 2C9 substrate Non-substrate 0.8716
CYP450 2D6 substrate Non-substrate 0.8232
CYP450 3A4 substrate Non-substrate 0.5975
CYP450 1A2 substrate Non-inhibitor 0.8092
CYP450 2C9 substrate Non-inhibitor 0.8461
CYP450 2D6 substrate Non-inhibitor 0.9008
CYP450 2C19 substrate Non-inhibitor 0.8447
CYP450 3A4 substrate Non-inhibitor 0.9819
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9784
Ames test Non AMES toxic 0.6123
Carcinogenicity Non-carcinogens 0.6606
Biodegradation Ready biodegradable 0.7795
Rat acute toxicity 2.1644 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8149
hERG inhibition (predictor II) Non-inhibitor 0.7984
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.04e+02 g/lALOGPS
logP-2.1ALOGPS
logP-4.7ChemAxon
logS-0.4ALOGPS
pKa (strongest acidic)-2ChemAxon
pKa (strongest basic)-3ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count5ChemAxon
polar surface area153.75ChemAxon
rotatable bond count3ChemAxon
refractivity45.92ChemAxon
polarizability21.55ChemAxon
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 Compound46936227
PubChem Substance46505464
ChemSpider2601925
HETSGA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Mannose-binding protein C

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mannose-binding protein C P11226 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