Beta-Mercaptoethanol

Identification

Name
Beta-Mercaptoethanol
Accession Number
DB03345  (EXPT02882, DB03131)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 2-Sulfhydryl-Ethanol
External IDs
FEMA NO. 4582 / NSC-3723
Categories
Not Available
UNII
14R9K67URN
CAS number
60-24-2
Weight
Average: 78.133
Monoisotopic: 78.013935504
Chemical Formula
C2H6OS
InChI Key
DGVVWUTYPXICAM-UHFFFAOYSA-N
InChI
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
IUPAC Name
2-sulfanylethan-1-ol
SMILES
OCCS

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage T4
ULactoylglutathione lyaseNot AvailableHuman
UPyridoxine-5'-phosphate oxidaseNot AvailableHuman
UGlucose--fructose oxidoreductaseNot AvailableZymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
UAlpha-1-antitrypsinNot AvailableHuman
UPyridoxine/pyridoxamine 5'-phosphate oxidaseNot AvailableEscherichia coli (strain K12)
UGalectin-1Not AvailableHuman
UProtein ninBNot AvailableEnterobacteria phage lambda
UPolycomb protein SCMH1Not AvailableHuman
UEndonuclease IIINot AvailableHelicobacter pylori (strain ATCC 700392 / 26695)
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
KEGG Compound
C00928
PubChem Compound
1567
PubChem Substance
46506852
ChemSpider
1512
BindingDB
7971
ChEBI
41218
ChEMBL
CHEMBL254951
HET
BME
PDB Entries
102l / 103l / 107l / 108l / 109l / 110l / 112l / 113l / 114l / 115l
show 834 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 °CPhysProp
boiling point (°C)158 °CPhysProp
water solubility1E+006 mg/LMERCK INDEX (1996)
pKa9.72 (at 25 °C)SERGEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility29.2 mg/mLALOGPS
logP0.11ALOGPS
logP-0.11ChemAxon
logS-0.43ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.74 m3·mol-1ChemAxon
Polarizability8.19 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8926
Blood Brain Barrier+0.8278
Caco-2 permeable+0.5546
P-glycoprotein substrateNon-substrate0.7663
P-glycoprotein inhibitor INon-inhibitor0.9641
P-glycoprotein inhibitor IINon-inhibitor0.985
Renal organic cation transporterNon-inhibitor0.9055
CYP450 2C9 substrateNon-substrate0.8461
CYP450 2D6 substrateNon-substrate0.8743
CYP450 3A4 substrateNon-substrate0.8139
CYP450 1A2 substrateNon-inhibitor0.7207
CYP450 2C9 inhibitorNon-inhibitor0.9237
CYP450 2D6 inhibitorNon-inhibitor0.9682
CYP450 2C19 inhibitorNon-inhibitor0.9302
CYP450 3A4 inhibitorNon-inhibitor0.9553
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9012
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.5562
BiodegradationNot ready biodegradable0.6645
Rat acute toxicity2.4737 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8603
hERG inhibition (predictor II)Non-inhibitor0.9212
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 alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thiols
Sub Class
Alkylthiols
Direct Parent
Alkylthiols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Alkylthiol / Organic oxygen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, alkanethiol (CHEBI:41218) / a small molecule (2-MERCAPTOETHANOL)

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
Zinc ion binding
Specific Function
Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione. Involved in the regulation of TNF-induced transcriptional activity of NF-kappa-B. Requ...
Gene Name
GLO1
Uniprot ID
Q04760
Uniprot Name
Lactoylglutathione lyase
Molecular Weight
20777.515 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
Pyridoxamine-phosphate oxidase activity
Specific Function
Catalyzes the oxidation of either pyridoxine 5'-phosphate (PNP) or pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP).
Gene Name
PNPO
Uniprot ID
Q9NVS9
Uniprot Name
Pyridoxine-5'-phosphate oxidase
Molecular Weight
29987.79 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
Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
Pharmacological action
Unknown
General Function
Glucose-fructose oxidoreductase activity
Specific Function
Not Available
Gene Name
gfo
Uniprot ID
Q07982
Uniprot Name
Glucose--fructose oxidoreductase
Molecular Weight
47189.15 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
Serine-type endopeptidase inhibitor activity
Specific Function
Inhibitor of serine proteases. Its primary target is elastase, but it also has a moderate affinity for plasmin and thrombin. Irreversibly inhibits trypsin, chymotrypsin and plasminogen activator. T...
Gene Name
SERPINA1
Uniprot ID
P01009
Uniprot Name
Alpha-1-antitrypsin
Molecular Weight
46736.195 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
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxamine-phosphate oxidase activity
Specific Function
Catalyzes the oxidation of either pyridoxine 5'-phosphate (PNP) or pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP).
Gene Name
pdxH
Uniprot ID
P0AFI7
Uniprot Name
Pyridoxine/pyridoxamine 5'-phosphate oxidase
Molecular Weight
25544.975 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
Signal transducer activity
Specific Function
Lectin that binds beta-galactoside and a wide array of complex carbohydrates. Plays a role in regulating apoptosis, cell proliferation and cell differentiation. Inhibits CD45 protein phosphatase ac...
Gene Name
LGALS1
Uniprot ID
P09382
Uniprot Name
Galectin-1
Molecular Weight
14715.57 Da
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:10592235]
Kind
Protein
Organism
Enterobacteria phage lambda
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
ninB
Uniprot ID
P03765
Uniprot Name
Protein ninB
Molecular Weight
16647.935 Da
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transcription factor activity, sequence-specific dna binding
Specific Function
Associates with Polycomb group (PcG) multiprotein complexes; the complex class is required to maintain the transcriptionally repressive state of some genes.
Gene Name
SCMH1
Uniprot ID
Q96GD3
Uniprot Name
Polycomb protein SCMH1
Molecular Weight
73353.335 Da
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:10592235]
Kind
Protein
Organism
Helicobacter pylori (strain ATCC 700392 / 26695)
Pharmacological action
Unknown
General Function
Endonuclease activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
O25323
Uniprot Name
Endonuclease III
Molecular Weight
25286.105 Da

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:21