Identification
- Generic Name
- S-Methyl glutathione
- DrugBank Accession Number
- DB04701
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-Methyl glutathione (DB04701)
- Weight
- Average: 321.35
Monoisotopic: 321.099456045 - Chemical Formula
- C11H19N3O6S
- Synonyms
- Glutathione ester
- Glutathione S-methyl ester
- L-gamma-Glutamyl-S-methyl-L-cysteinylglycine
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutathione S-transferase Mu 2 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
Pathway Category gamma-Glutamyltranspeptidase Deficiency Disease gamma-Glutamyltransferase Deficiency Disease 5-Oxoprolinase Deficiency Disease Glutathione Metabolism Metabolic 5-Oxoprolinuria Disease Glutathione Synthetase Deficiency Disease - 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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Gamma-glutamyl peptides / Glutamine and derivatives / N-acyl-alpha amino acids / Alpha amino acid amides / Cysteine and derivatives / L-alpha-amino acids / N-acyl amines / Fatty acids and conjugates / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides show 9 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Carbonyl group / Carboxamide group show 27 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- peptide (CHEBI:42912)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OOW3025SR1
- CAS number
- 2922-56-7
- InChI Key
- QTQDDTSVRVWHMO-BQBZGAKWSA-N
- InChI
- InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(methylsulfanyl)ethyl]carbamoyl}butanoic acid
- SMILES
- CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C11347
- PubChem Compound
- 115260
- PubChem Substance
- 46507560
- ChemSpider
- 103128
- BindingDB
- 225232
- ChEBI
- 141473
- ChEMBL
- CHEMBL1233129
- ZINC
- ZINC000001532230
- PDBe Ligand
- GSM
- PDB Entries
- 2ab6 / 6gmo / 8czl
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 2.61 mg/mL ALOGPS logP -2.8 ALOGPS logP -4.5 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.81 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 158.82 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 73.77 m3·mol-1 Chemaxon Polarizability 31.25 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 + 0.6313 Blood Brain Barrier + 0.6789 Caco-2 permeable - 0.7446 P-glycoprotein substrate Substrate 0.6095 P-glycoprotein inhibitor I Non-inhibitor 0.8619 P-glycoprotein inhibitor II Non-inhibitor 0.9934 Renal organic cation transporter Non-inhibitor 0.9431 CYP450 2C9 substrate Non-substrate 0.8605 CYP450 2D6 substrate Non-substrate 0.7894 CYP450 3A4 substrate Non-substrate 0.6889 CYP450 1A2 substrate Non-inhibitor 0.9384 CYP450 2C9 inhibitor Non-inhibitor 0.8986 CYP450 2D6 inhibitor Non-inhibitor 0.9505 CYP450 2C19 inhibitor Non-inhibitor 0.8904 CYP450 3A4 inhibitor Non-inhibitor 0.9691 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9972 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.9326 Biodegradation Not ready biodegradable 0.5952 Rat acute toxicity 1.7868 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.981 hERG inhibition (predictor II) Non-inhibitor 0.9536
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f6x-8792000000-39007dbfb819cc29173d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-0698000000-10bf8a4e52b4c2f73207 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00nb-3793000000-6c9b541bfdb0a4faaeb1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uei-4951000000-440aa331743acb0046eb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9830000000-b5e2b1bb0ecb7bbd05b8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-9510000000-4b916533e5576b18252e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kp-9700000000-58c8c3b318596fca4403 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]- 178.7871495 predictedDarkChem Lite v0.1.0 [M-H]- 179.0553495 predictedDarkChem Lite v0.1.0 [M-H]- 170.81108 predictedDeepCCS 1.0 (2019) [M+H]+ 177.8771495 predictedDarkChem Lite v0.1.0 [M+H]+ 178.0662495 predictedDarkChem Lite v0.1.0 [M+H]+ 173.16913 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.3581495 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.3065495 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.26228 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
- Gene Name
- GSTM2
- Uniprot ID
- P28161
- Uniprot Name
- Glutathione S-transferase Mu 2
- Molecular Weight
- 25744.395 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52