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Identification
NameBeta-Mercaptoethanol
Accession NumberDB03345  (DB03131, EXPT02882)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
2-Sulfhydryl-EthanolNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number60-24-2
WeightAverage: 78.133
Monoisotopic: 78.013935504
Chemical FormulaC2H6OS
InChI KeyDGVVWUTYPXICAM-UHFFFAOYSA-N
InChI
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
IUPAC Name
2-sulfanylethan-1-ol
SMILES
OCCS
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsPrimary Alcohols; Alkylthiols
Substituentsalcohol
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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 + 0.8926
Blood Brain Barrier + 0.8278
Caco-2 permeable + 0.5546
P-glycoprotein substrate Non-substrate 0.7663
P-glycoprotein inhibitor I Non-inhibitor 0.9641
P-glycoprotein inhibitor II Non-inhibitor 0.985
Renal organic cation transporter Non-inhibitor 0.9055
CYP450 2C9 substrate Non-substrate 0.8461
CYP450 2D6 substrate Non-substrate 0.8743
CYP450 3A4 substrate Non-substrate 0.8139
CYP450 1A2 substrate Non-inhibitor 0.7207
CYP450 2C9 substrate Non-inhibitor 0.9237
CYP450 2D6 substrate Non-inhibitor 0.9682
CYP450 2C19 substrate Non-inhibitor 0.9302
CYP450 3A4 substrate Non-inhibitor 0.9553
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9012
Ames test Non AMES toxic 0.9132
Carcinogenicity Non-carcinogens 0.5562
Biodegradation Not ready biodegradable 0.6645
Rat acute toxicity 2.4737 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8603
hERG inhibition (predictor II) Non-inhibitor 0.9212
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 solubility2.92e+01 g/lALOGPS
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 area20.23ChemAxon
rotatable bond count1ChemAxon
refractivity20.74ChemAxon
polarizability8.19ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00928
PubChem Compound1567
PubChem Substance46506852
BindingDB7971
ChEBI41218
ChEMBL
HETSEO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 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

2. 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

3. Pyridoxine-5'-phosphate oxidase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pyridoxine-5'-phosphate oxidase Q9NVS9 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

4. Glucose--fructose oxidoreductase

Kind: protein

Organism: Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)

Pharmacological action: unknown

Components

Name UniProt ID Details
Glucose--fructose oxidoreductase Q07982 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

5. Alpha-1-antitrypsin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alpha-1-antitrypsin P01009 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

6. Galectin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Galectin-1 P09382 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

7. Protein ninB

Kind: protein

Organism: Enterobacteria phage lambda

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein ninB P03765 Details

8. Polycomb protein SCMH1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Polycomb protein SCMH1 Q96GD3 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

9. Pyridoxine/pyridoxamine 5'-phosphate oxidase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Pyridoxine/pyridoxamine 5'-phosphate oxidase P0AFI7 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

10. Endonuclease III

Kind: protein

Organism: Helicobacter pylori (strain ATCC 700392 / 26695)

Pharmacological action: unknown

Components

Name UniProt ID Details
Endonuclease III O25323 Details
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21