2-Hydroxyethyl Disulfide

Identification

Name
2-Hydroxyethyl Disulfide
Accession Number
DB02486  (EXPT01723)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-33920
Categories
UNII
45543L74BS
CAS number
1892-29-1
Weight
Average: 154.251
Monoisotopic: 154.012220944
Chemical Formula
C4H10O2S2
InChI Key
KYNFOMQIXZUKRK-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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage T4
UGlutathione S-transferase A1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
15906
PubChem Substance
46508790
ChemSpider
15117
ChEBI
43136
ChEMBL
CHEMBL1233278
HET
HED
PDB Entries
181l / 182l / 183l / 184l / 185l / 186l / 187l / 188l / 191l / 192l
show 161 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)25-27 °CPhysProp
boiling point (°C)158-163 °C at 3.50E+00 mm HgPhysProp
Predicted Properties
PropertyValueSource
Water Solubility36.5 mg/mLALOGPS
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 Area40.46 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.9 m3·mol-1ChemAxon
Polarizability15.96 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9815
Blood Brain Barrier+0.8346
Caco-2 permeable+0.5062
P-glycoprotein substrateNon-substrate0.7687
P-glycoprotein inhibitor INon-inhibitor0.9105
P-glycoprotein inhibitor IINon-inhibitor0.9579
Renal organic cation transporterNon-inhibitor0.8785
CYP450 2C9 substrateNon-substrate0.8796
CYP450 2D6 substrateNon-substrate0.8545
CYP450 3A4 substrateNon-substrate0.7981
CYP450 1A2 substrateNon-inhibitor0.8795
CYP450 2C9 inhibitorNon-inhibitor0.8658
CYP450 2D6 inhibitorNon-inhibitor0.9434
CYP450 2C19 inhibitorNon-inhibitor0.8979
CYP450 3A4 inhibitorNon-inhibitor0.8973
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8507
Ames testNon AMES toxic0.8341
CarcinogenicityCarcinogens 0.5102
BiodegradationNot ready biodegradable0.5843
Rat acute toxicity2.9190 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6676
hERG inhibition (predictor II)Non-inhibitor0.9017
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Organic disulfides
Sub Class
Dialkyldisulfides
Direct Parent
Dialkyldisulfides
Alternative Parents
Sulfenyl compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Dialkyldisulfide / Sulfenyl compound / Organic oxygen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
organic disulfide (CHEBI:43136) / a small molecule (CPD0-1885)

Targets

Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
Gene Name
E
Uniprot ID
P00720
Uniprot Name
Endolysin
Molecular Weight
18691.385 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. [PubMed:17139284]
  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:17016423]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Glutathione transferase activity
Specific Function
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name
GSTA1
Uniprot ID
P08263
Uniprot Name
Glutathione S-transferase A1
Molecular Weight
25630.785 Da

Enzymes

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Glutathione transferase activity
Specific Function
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name
GSTA1
Uniprot ID
P08263
Uniprot Name
Glutathione S-transferase A1
Molecular Weight
25630.785 Da

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:58