S-Hydroxymethyl Glutathione
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Identification
- Generic Name
- S-Hydroxymethyl Glutathione
- DrugBank Accession Number
- DB04153
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 337.349
Monoisotopic: 337.094370667 - Chemical Formula
- C11H19N3O7S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlcohol dehydrogenase class-3 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
- Not Available
- 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 8 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 25 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- glutathione derivative (CHEBI:48926)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PIUSLWSYOYFRFR-BQBZGAKWSA-N
- InChI
- InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0004662
- KEGG Compound
- C14180
- PubChem Compound
- 447123
- PubChem Substance
- 46507088
- ChemSpider
- 394301
- ChEBI
- 48926
- ZINC
- ZINC000003870218
- PDBe Ligand
- AHE
- PDB Entries
- 1mc5 / 3bhm
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 5.27 mg/mL ALOGPS logP -3.2 ALOGPS logP -5.5 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 1.79 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 179.05 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 75.2 m3·mol-1 Chemaxon Polarizability 32.23 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6042 Blood Brain Barrier + 0.7027 Caco-2 permeable - 0.7886 P-glycoprotein substrate Non-substrate 0.5273 P-glycoprotein inhibitor I Non-inhibitor 0.8919 P-glycoprotein inhibitor II Non-inhibitor 0.9927 Renal organic cation transporter Non-inhibitor 0.935 CYP450 2C9 substrate Non-substrate 0.9126 CYP450 2D6 substrate Non-substrate 0.8176 CYP450 3A4 substrate Non-substrate 0.75 CYP450 1A2 substrate Non-inhibitor 0.9278 CYP450 2C9 inhibitor Non-inhibitor 0.9088 CYP450 2D6 inhibitor Non-inhibitor 0.9362 CYP450 2C19 inhibitor Non-inhibitor 0.8956 CYP450 3A4 inhibitor Non-inhibitor 0.8613 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9939 Ames test AMES toxic 0.5732 Carcinogenicity Non-carcinogens 0.9104 Biodegradation Ready biodegradable 0.7095 Rat acute toxicity 1.9135 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9833 hERG inhibition (predictor II) Non-inhibitor 0.9446
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00du-0195000000-0fb852c5aa71ebfacbc3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0570-4690000000-74c4fbcadf9e75cea5e6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-4920000000-a75d217a2989134725ab Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-5089000000-0963b985ed393a77403b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05di-5393000000-80626db3d68b3e84d33f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03fu-9200000000-c770bc62700bd5b4872c
Targets

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1. DetailsAlcohol dehydrogenase class-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Class-III ADH is remarkably ineffective in oxidizing ethanol, but it readily catalyzes the oxidation of long-chain primary alcohols and the oxidation of S-(hydroxymethyl) glutathione.
- Gene Name
- ADH5
- Uniprot ID
- P11766
- Uniprot Name
- Alcohol dehydrogenase class-3
- Molecular Weight
- 39723.945 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52