L-methionine (R)-S-oxide
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Identification
- Generic Name
- L-methionine (R)-S-oxide
- DrugBank Accession Number
- DB02235
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 165.211
Monoisotopic: 165.045963913 - Chemical Formula
- C5H11NO3S
- Synonyms
- Methionine Sulfoxide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCatalase Not Available Micrococcus luteus UProtease Not Available Bacillus sp. KSM-KP43 UAmyloid beta A4 protein Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Thia fatty acids / Sulfoxides / Amino acids / Sulfinyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives show 12 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- L-methionine S-oxide (CHEBI:49032)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- O74B4F6OYL
- CAS number
- 62697-73-8
- InChI Key
- QEFRNWWLZKMPFJ-ZXPFJRLXSA-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+/m0/s1
- IUPAC Name
- (2S)-2-amino-4-[(R)-methanesulfinyl]butanoic acid
- SMILES
- C[S@@](=O)CC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ba6 / 1gkf / 1gm7 / 1gm9 / 1gwf / 1wmf / 2atm / 2juy / 2o7a / 2oov … show 36 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 54.0 mg/mL ALOGPS logP -2.4 ALOGPS logP -4.6 Chemaxon logS -0.49 ALOGPS pKa (Strongest Acidic) 1.74 Chemaxon pKa (Strongest Basic) 9.11 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.39 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 39.34 m3·mol-1 Chemaxon Polarizability 16.08 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.903 CYP450 2D6 inhibitor Non-inhibitor 0.9305 CYP450 2C19 inhibitor Non-inhibitor 0.9024 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0r93-9300000000-b6718d881d99e12ff759 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ldi-7900000000-b574e929048d3aaeef74 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-b160851aeeb2c4661165 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-9000000000-41c6e97be0fd719493ad Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9100000000-8045451136efeb91f8ca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-9000000000-2ccd8dfaf2edb4163f4f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-17a52aa5cc12fa96f595 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.90706 predictedDeepCCS 1.0 (2019) [M+H]+ 131.91151 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.13884 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCatalase
- Kind
- Protein
- Organism
- Micrococcus luteus
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Decomposes hydrogen peroxide into water and oxygen; serves to protect cells from the toxic effects of hydrogen peroxide.
- Gene Name
- katA
- Uniprot ID
- P29422
- Uniprot Name
- Catalase
- Molecular Weight
- 56905.52 Da
References
2. DetailsProtease
- Kind
- Protein
- Organism
- Bacillus sp. KSM-KP43
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- PROF
- Uniprot ID
- Q93UV9
- Uniprot Name
- Protease
- Molecular Weight
- 67990.745 Da
3. DetailsAmyloid beta A4 protein
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transition metal ion binding
- Specific Function
- Functions as a cell surface receptor and performs physiological functions on the surface of neurons relevant to neurite growth, neuronal adhesion and axonogenesis. Involved in cell mobility and tra...
- Gene Name
- APP
- Uniprot ID
- P05067
- Uniprot Name
- Amyloid beta A4 protein
- Molecular Weight
- 86942.715 Da
References
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52