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Identification
Name2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose
Accession NumberDB03539  (EXPT02280)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 200.1919
Monoisotopic: 200.079706882
Chemical FormulaC8H12N2O4
InChI KeyYJMIXNAZGREWGZ-REQIZBSHSA-N
InChI
InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4+,5-,6-,7-/m0/s1
IUPAC Name
(3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILES
OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N=C(O[C@@H]12)N=C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassCyclic Alcohols and Derivatives
Direct parentCyclic Alcohols and Derivatives
Alternative parentsSecondary Alcohols; 1,2-Diols; Polyamines; Primary Alcohols
Substituentspolyamine; primary alcohol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl 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 - 0.6167
Blood Brain Barrier + 0.8491
Caco-2 permeable - 0.6828
P-glycoprotein substrate Non-substrate 0.7243
P-glycoprotein inhibitor I Non-inhibitor 0.9232
P-glycoprotein inhibitor II Non-inhibitor 0.9271
Renal organic cation transporter Non-inhibitor 0.8921
CYP450 2C9 substrate Non-substrate 0.7814
CYP450 2D6 substrate Non-substrate 0.7915
CYP450 3A4 substrate Non-substrate 0.6257
CYP450 1A2 substrate Non-inhibitor 0.7552
CYP450 2C9 substrate Non-inhibitor 0.8826
CYP450 2D6 substrate Non-inhibitor 0.9116
CYP450 2C19 substrate Non-inhibitor 0.8621
CYP450 3A4 substrate Non-inhibitor 0.9514
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.98
Ames test Non AMES toxic 0.5501
Carcinogenicity Non-carcinogens 0.9368
Biodegradation Not ready biodegradable 0.9187
Rat acute toxicity 2.1739 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9466
hERG inhibition (predictor II) Non-inhibitor 0.9152
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.18e+01 g/lALOGPS
logP-1.4ALOGPS
logP-2.1ChemAxon
logS-1.2ALOGPS
pKa (strongest acidic)13.12ChemAxon
pKa (strongest basic)2.66ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area94.64ChemAxon
rotatable bond count1ChemAxon
refractivity44.95ChemAxon
polarizability18.91ChemAxon
number of rings2ChemAxon
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 Compound46936709
PubChem Substance46506930
HETALI
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Chitotriosidase-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Chitotriosidase-1 Q13231 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 17:21