You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameN-Acetyl-Serine
Accession NumberDB02340  (EXPT02839)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number16354-58-8
WeightAverage: 147.1293
Monoisotopic: 147.053157781
Chemical FormulaC5H9NO4
InChI KeyJJIHLJJYMXLCOY-BYPYZUCNSA-N
InChI
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
IUPAC Name
(2S)-2-acetamido-3-hydroxypropanoic acid
SMILES
CC(=O)N[C@@H](CO)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-acyl-alpha Amino Acids
Alternative parentsBeta Hydroxy Acids and Derivatives; Secondary Carboxylic Acid Amides; Polyols; Enolates; Primary Alcohols; Carboxylic Acids; Polyamines
Substituentsbeta-hydroxy acid; hydroxy acid; polyol; secondary carboxylic acid amide; carboxamide group; primary alcohol; carboxylic acid; enolate; polyamine; organonitrogen compound; amine; alcohol
Classification descriptionThis compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
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 + 0.6685
Blood Brain Barrier + 0.8915
Caco-2 permeable - 0.8344
P-glycoprotein substrate Non-substrate 0.7277
P-glycoprotein inhibitor I Non-inhibitor 0.9716
P-glycoprotein inhibitor II Non-inhibitor 0.9632
Renal organic cation transporter Non-inhibitor 0.9659
CYP450 2C9 substrate Non-substrate 0.7893
CYP450 2D6 substrate Non-substrate 0.8493
CYP450 3A4 substrate Non-substrate 0.7037
CYP450 1A2 substrate Non-inhibitor 0.9124
CYP450 2C9 substrate Non-inhibitor 0.9081
CYP450 2D6 substrate Non-inhibitor 0.9425
CYP450 2C19 substrate Non-inhibitor 0.9419
CYP450 3A4 substrate Non-inhibitor 0.9288
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9898
Ames test Non AMES toxic 0.6342
Carcinogenicity Non-carcinogens 0.8884
Biodegradation Ready biodegradable 0.9719
Rat acute toxicity 1.5161 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9956
hERG inhibition (predictor II) Non-inhibitor 0.9802
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.46e+01 g/lALOGPS
logP-1.4ALOGPS
logP-1.8ChemAxon
logS-0.24ALOGPS
pKa (strongest acidic)3.61ChemAxon
pKa (strongest basic)-1.5ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area86.63ChemAxon
rotatable bond count3ChemAxon
refractivity31.48ChemAxon
polarizability13.43ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound65249
PubChem Substance46504512
ChemSpider312807
HETSAC
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Coagulation factor XIII A chain

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Coagulation factor XIII A chain P00488 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

Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17