NAV

S-octylglutathione

Identification

Generic Name
S-octylglutathione
DrugBank Accession Number
DB03032
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 419.536
Monoisotopic: 419.209006493
Chemical Formula
C18H33N3O6S
Synonyms
  • L-γ-Glutamyl-S-octyl-D-cysteinylglycine
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutathione S-transferase Mu 4Not AvailableHumans
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
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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
KEGG Compound
C11302
PubChem Compound
443115
PubChem Substance
46508495
ChemSpider
391395
ZINC
ZINC000008234408
PDBe Ligand
GTY
PDB Entries
1u88

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0341 mg/mLALOGPS
logP-0.83ALOGPS
logP-1.5Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)1.81Chemaxon
pKa (Strongest Basic)9.31Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area158.82 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity106.09 m3·mol-1Chemaxon
Polarizability45.91 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8737
Blood Brain Barrier+0.6145
Caco-2 permeable-0.6808
P-glycoprotein substrateSubstrate0.7598
P-glycoprotein inhibitor INon-inhibitor0.8455
P-glycoprotein inhibitor IINon-inhibitor0.9919
Renal organic cation transporterNon-inhibitor0.9541
CYP450 2C9 substrateNon-substrate0.8739
CYP450 2D6 substrateNon-substrate0.7762
CYP450 3A4 substrateNon-substrate0.7239
CYP450 1A2 substrateNon-inhibitor0.8578
CYP450 2C9 inhibitorNon-inhibitor0.9059
CYP450 2D6 inhibitorNon-inhibitor0.9284
CYP450 2C19 inhibitorNon-inhibitor0.8736
CYP450 3A4 inhibitorNon-inhibitor0.9351
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9931
Ames testNon AMES toxic0.8371
CarcinogenicityNon-carcinogens0.8968
BiodegradationNot ready biodegradable0.6459
Rat acute toxicity2.1495 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9838
hERG inhibition (predictor II)Non-inhibitor0.9211
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0163900000-1f3c0c96fba55dd017ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-0011900000-186a505a1809d497e4c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r5-1952100000-dbb570babefa72e6bbb6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-2952100000-19853edbedcd78919496
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9710000000-8c069221120b7e36dddf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01w0-6902000000-6a766be56c9fa198500b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.48503
predicted
DeepCCS 1.0 (2019)
[M+H]+197.84303
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.71844
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glutathione S-transferase Mu 4
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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