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Identification
Name2-Hydroxyethyl Disulfide
Accession NumberDB02486  (EXPT01723)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number1892-29-1
WeightAverage: 154.251
Monoisotopic: 154.012220944
Chemical FormulaC4H10O2S2
InChI KeyKYNFOMQIXZUKRK-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2
IUPAC Name
2-[(2-hydroxyethyl)disulfanyl]ethan-1-ol
SMILES
OCCSSCCO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganosulfur Compounds
ClassOrganic Disulfides
SubclassNot Available
Direct parentOrganic Disulfides
Alternative parentsPrimary Alcohols; Polyamines
Substituentspolyamine; primary alcohol; alcohol
Classification descriptionThis compound belongs to the organic disulfides.
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 + 0.9815
Blood Brain Barrier + 0.8346
Caco-2 permeable + 0.5062
P-glycoprotein substrate Non-substrate 0.7687
P-glycoprotein inhibitor I Non-inhibitor 0.9105
P-glycoprotein inhibitor II Non-inhibitor 0.9579
Renal organic cation transporter Non-inhibitor 0.8785
CYP450 2C9 substrate Non-substrate 0.8796
CYP450 2D6 substrate Non-substrate 0.8545
CYP450 3A4 substrate Non-substrate 0.7981
CYP450 1A2 substrate Non-inhibitor 0.8795
CYP450 2C9 substrate Non-inhibitor 0.8658
CYP450 2D6 substrate Non-inhibitor 0.9434
CYP450 2C19 substrate Non-inhibitor 0.8979
CYP450 3A4 substrate Non-inhibitor 0.8973
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8507
Ames test Non AMES toxic 0.8341
Carcinogenicity Carcinogens 0.5102
Biodegradation Not ready biodegradable 0.5843
Rat acute toxicity 2.9190 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6676
hERG inhibition (predictor II) Non-inhibitor 0.9017
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point25-27 °CPhysProp
boiling point158-163 °C at 3.50E+00 mm HgPhysProp
Predicted Properties
PropertyValueSource
water solubility3.65e+01 g/lALOGPS
logP-0.03ALOGPS
logP-0.54ChemAxon
logS-0.63ALOGPS
pKa (strongest acidic)15.14ChemAxon
pKa (strongest basic)-2.6ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count2ChemAxon
polar surface area40.46ChemAxon
rotatable bond count5ChemAxon
refractivity39.9ChemAxon
polarizability15.96ChemAxon
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 Compound15906
PubChem Substance46508790
ChemSpider15117
ChEBI32887
ChEMBL
HETHED
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glutathione S-transferase A1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase A1 P08263 Details

2. Lysozyme

Kind: protein

Organism: Enterobacteria phage T4

Pharmacological action: unknown

Components

Name UniProt ID Details
Lysozyme P00720 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

Enzymes

1. Glutathione S-transferase A1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase A1 P08263 Details
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18