Identification
NameS-METHYL-GLUTATHIONE
Accession NumberDB04701
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
UNIIOOW3025SR1
CAS numberNot Available
WeightAverage: 321.35
Monoisotopic: 321.099456045
Chemical FormulaC11H19N3O6S
InChI KeyQTQDDTSVRVWHMO-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Glutathione S-transferase Mu 2ProteinunknownNot AvailableHumanP28161 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
Pathways
PathwayCategorySMPDB ID
5-OxoprolinuriaDiseaseSMP00143
Glutathione Synthetase DeficiencyDiseaseSMP00337
5-oxoprolinase deficiencyDiseaseSMP00500
Glutathione MetabolismMetabolicSMP00015
Gamma-Glutamyltransferase DeficiencyDiseaseSMP00183
Gamma-glutamyl-transpeptidase deficiencyDiseaseSMP00501
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 EntriesNot Available
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 Solubility2.61 mg/mLALOGPS
logP-2.8ALOGPS
logP-4.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area158.82 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity73.77 m3·mol-1ChemAxon
Polarizability31.25 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6313
Blood Brain Barrier+0.6789
Caco-2 permeable-0.7446
P-glycoprotein substrateSubstrate0.6095
P-glycoprotein inhibitor INon-inhibitor0.8619
P-glycoprotein inhibitor IINon-inhibitor0.9934
Renal organic cation transporterNon-inhibitor0.9431
CYP450 2C9 substrateNon-substrate0.8605
CYP450 2D6 substrateNon-substrate0.7894
CYP450 3A4 substrateNon-substrate0.6889
CYP450 1A2 substrateNon-inhibitor0.9384
CYP450 2C9 inhibitorNon-inhibitor0.8986
CYP450 2D6 inhibitorNon-inhibitor0.9505
CYP450 2C19 inhibitorNon-inhibitor0.8904
CYP450 3A4 inhibitorNon-inhibitor0.9691
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9972
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.9326
BiodegradationNot ready biodegradable0.5952
Rat acute toxicity1.7868 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.981
hERG inhibition (predictor II)Non-inhibitor0.9536
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentOligopeptides
Alternative ParentsGamma-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
SubstituentsAlpha-oligopeptide / Gamma-glutamyl alpha peptide / Glutamine or derivatives / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid / Alpha-amino acid amide / Cysteine or derivatives / Alpha-amino acid / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives
Molecular FrameworkAliphatic acyclic compounds
External Descriptorspeptide (CHEBI:42912 )

Targets

Kind
Protein
Organism
Human
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 on September 11, 2007 11:49 / Updated on September 01, 2017 11:20