Identification
Name1-N-Acetyl-Beta-D-Glucosamine
Accession NumberDB02320  (EXPT02300)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 221.2078
Monoisotopic: 221.089937217
Chemical FormulaC8H15NO6
InChI KeyIBONACLSSOLHFU-JAJWTYFOSA-N
InChI
InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
IUPAC Name
N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanimidic acid
SMILES
[H][C@]1(CO)O[C@@]([H])(N=C(C)O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Glycogen phosphorylase, muscle formProteinunknownNot AvailableHumanP11217 details
Glycogen phosphorylase, liver formProteinunknownNot AvailableHumanP06737 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility82.5 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.4ChemAxon
logS-0.43ALOGPS
pKa (Strongest Acidic)7.28ChemAxon
pKa (Strongest Basic)-0.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area122.74 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.55 m3·mol-1ChemAxon
Polarizability20.51 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5205
Blood Brain Barrier-0.8164
Caco-2 permeable-0.792
P-glycoprotein substrateNon-substrate0.719
P-glycoprotein inhibitor INon-inhibitor0.8676
P-glycoprotein inhibitor IINon-inhibitor0.9359
Renal organic cation transporterNon-inhibitor0.9486
CYP450 2C9 substrateNon-substrate0.712
CYP450 2D6 substrateNon-substrate0.8216
CYP450 3A4 substrateNon-substrate0.5746
CYP450 1A2 substrateNon-inhibitor0.9571
CYP450 2C9 inhibitorNon-inhibitor0.9421
CYP450 2D6 inhibitorNon-inhibitor0.9659
CYP450 2C19 inhibitorNon-inhibitor0.9371
CYP450 3A4 inhibitorNon-inhibitor0.9816
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9571
Ames testAMES toxic0.5251
CarcinogenicityNon-carcinogens0.968
BiodegradationReady biodegradable0.8229
Rat acute toxicity1.4876 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9856
hERG inhibition (predictor II)Non-inhibitor0.9614
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen compounds
Direct ParentHexoses
Alternative ParentsOxanes / Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Polyols / Oxacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
SubstituentsHexose monosaccharide / Oxane / Acetamide / Carboxamide group / Secondary alcohol / Secondary carboxylic acid amide / Carboxylic acid derivative / Polyol / Oxacycle / Organoheterocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Pyridoxal phosphate binding
Specific Function:
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties.
Gene Name:
PYGM
Uniprot ID:
P11217
Uniprot Name:
Glycogen phosphorylase, muscle form
Molecular Weight:
97091.265 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Vitamin binding
Specific Function:
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties.
Gene Name:
PYGL
Uniprot ID:
P06737
Uniprot Name:
Glycogen phosphorylase, liver form
Molecular Weight:
97147.82 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 ]
Drug created on June 13, 2005 07:24 / Updated on July 18, 2017 17:08