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Identification
NameMethionine Sulfoxide
Accession NumberDB02235  (EXPT02921)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number62697-73-8
WeightAverage: 165.211
Monoisotopic: 165.045963913
Chemical FormulaC5H11NO3S
InChI KeyInChIKey=QEFRNWWLZKMPFJ-KNODYTOMSA-N
InChI
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1
IUPAC Name
(2R)-2-amino-4-[(S)-methanesulfinyl]butanoic acid
SMILES
C[S@](=O)CC[C@@H](N)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsAmino Fatty Acids; Sulfoxides; Polyamines; Carboxylic Acids; Enolates; Monoalkylamines
Substituentssulfoxide; enolate; polyamine; carboxylic acid; primary amine; amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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 + 0.9686
Blood Brain Barrier + 0.8306
Caco-2 permeable - 0.6464
P-glycoprotein substrate Non-substrate 0.5879
P-glycoprotein inhibitor I Non-inhibitor 0.9438
P-glycoprotein inhibitor II Non-inhibitor 1.0
Renal organic cation transporter Non-inhibitor 0.915
CYP450 2C9 substrate Non-substrate 0.8013
CYP450 2D6 substrate Non-substrate 0.8003
CYP450 3A4 substrate Non-substrate 0.6279
CYP450 1A2 substrate Non-inhibitor 0.8043
CYP450 2C9 substrate Non-inhibitor 0.903
CYP450 2D6 substrate Non-inhibitor 0.9305
CYP450 2C19 substrate Non-inhibitor 0.9024
CYP450 3A4 substrate Non-inhibitor 0.9183
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9964
Ames test Non AMES toxic 0.8462
Carcinogenicity Non-carcinogens 0.9025
Biodegradation Ready biodegradable 0.6166
Rat acute toxicity 1.7066 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9525
hERG inhibition (predictor II) Non-inhibitor 0.9392
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.40e+01 g/lALOGPS
logP-2.4ALOGPS
logP-4.6ChemAxon
logS-0.49ALOGPS
pKa (strongest acidic)1.74ChemAxon
pKa (strongest basic)9.11ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area80.39ChemAxon
rotatable bond count4ChemAxon
refractivity39.34ChemAxon
polarizability16.07ChemAxon
number of rings0ChemAxon
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 Compound9577091
PubChem Substance46504569
ChemSpider824
ChEBI49033
ChEMBL
HETSME
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Protease

Kind: protein

Organism: Bacillus sp. KSM-KP43

Pharmacological action: unknown

Components

Name UniProt ID Details
Protease Q93UV9 Details

2. Amyloid beta A4 protein

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Amyloid beta A4 protein P05067 Details

References:

  1. 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

3. Catalase

Kind: protein

Organism: Micrococcus luteus

Pharmacological action: unknown

Components

Name UniProt ID Details
Catalase P29422 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
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17