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Identification
NameS-Hexylglutathione
Accession NumberDB04132  (EXPT01664)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 392.491
Monoisotopic: 392.185531397
Chemical FormulaC16H30N3O6S
InChI KeyInChIKey=HXJDWCWJDCOHDG-NWDGAFQWSA-O
InChI
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12+/m0/s1
IUPAC Name
(1S)-1-carboxy-3-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}propan-1-aminium
SMILES
CCCCCCSC[C@@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentPeptides
Alternative parentsN-acyl-alpha Amino Acids; Alpha Amino Acid Amides; Amino Fatty Acids; Dicarboxylic Acids and Derivatives; Secondary Carboxylic Acid Amides; Polyols; Enolates; Carboxylic Acids; Polyamines; Thioethers
Substituentsn-acyl-alpha-amino acid; n-acyl-alpha amino acid or derivative; alpha-amino acid amide; alpha-amino acid or derivative; dicarboxylic acid derivative; carboxamide group; polyol; secondary carboxylic acid amide; thioether; polyamine; carboxylic acid; enolate; amine; organonitrogen compound
Classification descriptionThis compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.6561
Blood Brain Barrier + 0.6211
Caco-2 permeable - 0.6298
P-glycoprotein substrate Substrate 0.7585
P-glycoprotein inhibitor I Non-inhibitor 0.8808
P-glycoprotein inhibitor II Non-inhibitor 0.9867
Renal organic cation transporter Non-inhibitor 0.9559
CYP450 2C9 substrate Non-substrate 0.836
CYP450 2D6 substrate Non-substrate 0.7854
CYP450 3A4 substrate Non-substrate 0.7014
CYP450 1A2 substrate Non-inhibitor 0.8944
CYP450 2C9 substrate Non-inhibitor 0.8953
CYP450 2D6 substrate Non-inhibitor 0.9319
CYP450 2C19 substrate Non-inhibitor 0.8761
CYP450 3A4 substrate Non-inhibitor 0.9484
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9906
Ames test Non AMES toxic 0.8273
Carcinogenicity Non-carcinogens 0.9114
Biodegradation Ready biodegradable 0.7272
Rat acute toxicity 2.1333 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9668
hERG inhibition (predictor II) Non-inhibitor 0.9233
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.00e-02 g/lALOGPS
logP-0.31ALOGPS
logP-2.4ChemAxon
logS-4.3ALOGPS
pKa (strongest acidic)1.81ChemAxon
pKa (strongest basic)9.31ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count5ChemAxon
polar surface area160.44ChemAxon
rotatable bond count15ChemAxon
refractivity108.18ChemAxon
polarizability42.16ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936899
PubChem Substance46505872
ChEBI27704
ChEMBL
Therapeutic Targets DatabaseDNC001323
HETGTX
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Lactoylglutathione lyase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Lactoylglutathione lyase Q04760 Details

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. Pubmed
  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. Pubmed

2. Glutathione S-transferase Mu 4

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase Mu 4 Q03013 Details

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. Pubmed
  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. Pubmed
  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. Pubmed

3. Glutathione S-transferase P

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase P P09211 Details

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. Pubmed
  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. Pubmed
  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. Pubmed

4. Glutathione S-transferase

Kind: protein

Organism: Plasmodium falciparum

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase Q8MU52 Details

5. Glutathione S-transferase A1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase A1 P08263 Details

6. Glutathione S-transferase theta-2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase theta-2 P0CG29 Details

References:

  1. 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. Pubmed

1. Glutathione S-transferase A1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase A1 P08263 Details
Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23