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Identification
NameAlpha-L-1-Methyl-Fucose
Accession NumberDB04091  (EXPT02160)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 178.1831
Monoisotopic: 178.084123558
Chemical FormulaC7H14O5
InChI KeyOHWCAVRRXKJCRB-ZYNSJIGGSA-N
InChI
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7-/m0/s1
IUPAC Name
(2S,3S,4R,5R,6S)-2-methoxy-6-methyloxane-3,4,5-triol
SMILES
CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentO-glycosyl Compounds
Alternative parentsHexoses; Oxanes; Secondary Alcohols; 1,2-Diols; Acetals; Polyamines
Substituentsmonosaccharide; oxane; polyol; 1,2-diol; secondary alcohol; polyamine; ether; acetal; alcohol
Classification descriptionThis compound belongs to the o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
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 - 0.816
Blood Brain Barrier - 0.6237
Caco-2 permeable + 0.5
P-glycoprotein substrate Non-substrate 0.5797
P-glycoprotein inhibitor I Non-inhibitor 0.9005
P-glycoprotein inhibitor II Non-inhibitor 0.9521
Renal organic cation transporter Non-inhibitor 0.9291
CYP450 2C9 substrate Non-substrate 0.8461
CYP450 2D6 substrate Non-substrate 0.8846
CYP450 3A4 substrate Non-substrate 0.6431
CYP450 1A2 substrate Non-inhibitor 0.9534
CYP450 2C9 substrate Non-inhibitor 0.9708
CYP450 2D6 substrate Non-inhibitor 0.9337
CYP450 2C19 substrate Non-inhibitor 0.934
CYP450 3A4 substrate Non-inhibitor 0.9335
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.92
Ames test Non AMES toxic 0.6308
Carcinogenicity Non-carcinogens 0.9372
Biodegradation Ready biodegradable 0.5577
Rat acute toxicity 1.8916 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9747
hERG inhibition (predictor II) Non-inhibitor 0.9623
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.12e+02 g/lALOGPS
logP-1.6ALOGPS
logP-1.2ChemAxon
logS0.66ALOGPS
pKa (strongest acidic)12.23ChemAxon
pKa (strongest basic)-3.6ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area79.15ChemAxon
rotatable bond count1ChemAxon
refractivity39.13ChemAxon
polarizability17.36ChemAxon
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 Compound46936603
PubChem Substance46508674
HETMFA
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 17:23