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Identification
NameBeta-Mercaptoethanol
Accession NumberDB03345  (EXPT02882, DB03131)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
2-Sulfhydryl-Ethanol
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNII14R9K67URN
CAS number60-24-2
WeightAverage: 78.133
Monoisotopic: 78.013935504
Chemical FormulaC2H6OS
InChI KeyInChIKey=DGVVWUTYPXICAM-UHFFFAOYSA-N
InChI
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
IUPAC Name
2-sulfanylethan-1-ol
SMILES
OCCS
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point< 25 °CPhysProp
boiling point158 °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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
Gene Name:
E
Uniprot ID:
P00720
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. Required for normal osteoclastogenesis.
Gene Name:
GLO1
Uniprot ID:
Q04760
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
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
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. The aberrant form inhibits insulin-induced NO synthesis in platelets, decreases coagulation time and has proteolytic activity against insulin and plasmin.Short peptide from AAT: reversible chymotrypsin...
Gene Name:
SERPINA1
Uniprot ID:
P01009
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
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 activity and therefore the dephosphorylation of Lyn kinase. Strong inducer of T-cell apoptosis.
Gene Name:
LGALS1
Uniprot ID:
P09382
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
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
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
Molecular Weight:
25286.105 Da
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21