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Identification
Name2-Aminoethanesulfonic Acid
Accession NumberDB01956  (EXPT03010)
Typesmall molecule
Groupsexperimental
Description

A conditionally essential nutrient, important during mammalian development. It is present in milk but is isolated mostly from ox bile and strongly conjugates bile acids. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number107-35-7
WeightAverage: 125.147
Monoisotopic: 125.014663785
Chemical FormulaC2H7NO3S
InChI KeyXOAAWQZATWQOTB-UHFFFAOYSA-N
InChI
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
IUPAC Name
2-aminoethane-1-sulfonic acid
SMILES
NCCS(O)(=O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassSulfonic Acids and Derivatives
SubclassSulfonic Acids
Direct parentSulfonic Acids
Alternative parentsSulfonyls; Organic Sulfites; Polyamines; Monoalkylamines
Substituentspolyamine; primary amine; primary aliphatic amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R ≠ H).
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
Pathways
PathwayCategorySMPDB ID
27-Hydroxylase DeficiencyDiseaseSMP00720
Congenital Bile Acid Synthesis Defect Type IIIDiseaseSMP00318
Congenital Bile Acid Synthesis Defect Type IIDiseaseSMP00314
Bile Acid BiosynthesisMetabolicSMP00035
Taurine and Hypotaurine MetabolismMetabolicSMP00021
Cerebrotendinous Xanthomatosis (CTX)DiseaseSMP00315
Familial Hypercholanemia (FHCA)DiseaseSMP00317
Zellweger SyndromeDiseaseSMP00316
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.6511
Blood Brain Barrier + 0.7419
Caco-2 permeable - 0.6272
P-glycoprotein substrate Non-substrate 0.8245
P-glycoprotein inhibitor I Non-inhibitor 0.878
P-glycoprotein inhibitor II Non-inhibitor 0.9704
Renal organic cation transporter Non-inhibitor 0.8833
CYP450 2C9 substrate Non-substrate 0.8835
CYP450 2D6 substrate Non-substrate 0.8043
CYP450 3A4 substrate Non-substrate 0.7015
CYP450 1A2 substrate Non-inhibitor 0.9165
CYP450 2C9 substrate Non-inhibitor 0.9217
CYP450 2D6 substrate Non-inhibitor 0.9331
CYP450 2C19 substrate Non-inhibitor 0.9215
CYP450 3A4 substrate Non-inhibitor 0.9763
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9712
Ames test Non AMES toxic 0.9133
Carcinogenicity Carcinogens 0.6212
Biodegradation Ready biodegradable 0.7666
Rat acute toxicity 1.4296 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.5873
hERG inhibition (predictor II) Non-inhibitor 0.8162
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point328 °CPhysProp
water solubility8.07E+004 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
Predicted Properties
PropertyValueSource
water solubility1.05e+02 g/lALOGPS
logP-2.2ALOGPS
logP-2.6ChemAxon
logS-0.08ALOGPS
pKa (strongest acidic)-1.5ChemAxon
pKa (strongest basic)9.34ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area80.39ChemAxon
rotatable bond count2ChemAxon
refractivity24.61ChemAxon
polarizability10.82ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG DrugD00047
KEGG CompoundC00245
PubChem Compound1123
PubChem Substance46506189
ChemSpider1091
ChEBI15891
ChEMBL
IUPHAR2379
Guide to Pharmacology2379
HETTAU
Drug Product Database731358
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Alpha-ketoglutarate-dependent taurine dioxygenase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Alpha-ketoglutarate-dependent taurine dioxygenase P37610 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. Choloylglycine hydrolase

Kind: protein

Organism: Clostridium perfringens (strain 13 / Type A)

Pharmacological action: unknown

Components

Name UniProt ID Details
Choloylglycine hydrolase P54965 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16