Identification
- Generic Name
- S-octylglutathione
- DrugBank Accession Number
- DB03032
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-octylglutathione (DB03032)
- Weight
- Average: 419.536
Monoisotopic: 419.209006493 - Chemical Formula
- C18H33N3O6S
- Synonyms
- L-γ-Glutamyl-S-octyl-D-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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutathione S-transferase Mu 4 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.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 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:42937)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MJWCZWAVSJZQNL-KBPBESRZSA-N
- InChI
- InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(octylsulfanyl)ethyl]carbamoyl}butanoic acid
- SMILES
- CCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1u88
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 0.0341 mg/mL ALOGPS logP -0.83 ALOGPS logP -1.5 Chemaxon logS -4.1 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 17 Chemaxon Refractivity 106.09 m3·mol-1 Chemaxon Polarizability 45.91 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 + 0.8737 Blood Brain Barrier + 0.6145 Caco-2 permeable - 0.6808 P-glycoprotein substrate Substrate 0.7598 P-glycoprotein inhibitor I Non-inhibitor 0.8455 P-glycoprotein inhibitor II Non-inhibitor 0.9919 Renal organic cation transporter Non-inhibitor 0.9541 CYP450 2C9 substrate Non-substrate 0.8739 CYP450 2D6 substrate Non-substrate 0.7762 CYP450 3A4 substrate Non-substrate 0.7239 CYP450 1A2 substrate Non-inhibitor 0.8578 CYP450 2C9 inhibitor Non-inhibitor 0.9059 CYP450 2D6 inhibitor Non-inhibitor 0.9284 CYP450 2C19 inhibitor Non-inhibitor 0.8736 CYP450 3A4 inhibitor Non-inhibitor 0.9351 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9931 Ames test Non AMES toxic 0.8371 Carcinogenicity Non-carcinogens 0.8968 Biodegradation Not ready biodegradable 0.6459 Rat acute toxicity 2.1495 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9838 hERG inhibition (predictor II) Non-inhibitor 0.9211
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
- Gene Name
- GSTM4
- Uniprot ID
- Q03013
- Uniprot Name
- Glutathione S-transferase Mu 4
- Molecular Weight
- 25561.095 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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