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Identification
Name2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol
Accession NumberDB03772  (EXPT01217)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 248.316
Monoisotopic: 248.162373878
Chemical FormulaC12H24O5
InChI KeyInChIKey=TXGXIVBQPNUSRY-DDHJBXDOSA-N
InChI
InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1
IUPAC Name
(2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol
SMILES
[H][C@@]1(O)C[C@@]([H])(O)[C@]([H])(OCCCCCC)O[C@]1([H])CO
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbohydrates and carbohydrate conjugates
Sub ClassMonosaccharides
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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+0.6771
Blood Brain Barrier+0.5848
Caco-2 permeable-0.6865
P-glycoprotein substrateSubstrate0.6927
P-glycoprotein inhibitor INon-inhibitor0.6543
P-glycoprotein inhibitor IINon-inhibitor0.6989
Renal organic cation transporterNon-inhibitor0.8343
CYP450 2C9 substrateNon-substrate0.8362
CYP450 2D6 substrateNon-substrate0.832
CYP450 3A4 substrateNon-substrate0.565
CYP450 1A2 substrateNon-inhibitor0.899
CYP450 2C9 inhibitorNon-inhibitor0.9106
CYP450 2D6 inhibitorNon-inhibitor0.9301
CYP450 2C19 inhibitorNon-inhibitor0.758
CYP450 3A4 inhibitorNon-inhibitor0.7839
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9261
Ames testNon AMES toxic0.9036
CarcinogenicityNon-carcinogens0.9436
BiodegradationReady biodegradable0.713
Rat acute toxicity1.5947 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8889
hERG inhibition (predictor II)Non-inhibitor0.6462
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility39.0 mg/mLALOGPS
logP0.4ALOGPS
logP0.61ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)13.23ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.65 m3·mol-1ChemAxon
Polarizability27.89 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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Metal ion binding
Specific Function:
This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens: A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity.
Gene Name:
ABO
Uniprot ID:
P16442
Molecular Weight:
40933.555 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23