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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassSulfonic acids and derivatives
Sub ClassSulfonic acids
Direct ParentSulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Sulfonic acid
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
Pathways
PathwayCategorySMPDB ID
Taurine and Hypotaurine MetabolismMetabolicSMP00021
Familial Hypercholanemia (FHCA)DiseaseSMP00317
Bile Acid BiosynthesisMetabolicSMP00035
Zellweger SyndromeDiseaseSMP00316
Cerebrotendinous Xanthomatosis (CTX)DiseaseSMP00315
Congenital Bile Acid Synthesis Defect Type IIIDiseaseSMP00318
Congenital Bile Acid Synthesis Defect Type IIDiseaseSMP00314
27-Hydroxylase DeficiencyDiseaseSMP00720
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6511
Blood Brain Barrier+0.7419
Caco-2 permeable-0.6272
P-glycoprotein substrateNon-substrate0.8245
P-glycoprotein inhibitor INon-inhibitor0.878
P-glycoprotein inhibitor IINon-inhibitor0.9704
Renal organic cation transporterNon-inhibitor0.8833
CYP450 2C9 substrateNon-substrate0.8835
CYP450 2D6 substrateNon-substrate0.8043
CYP450 3A4 substrateNon-substrate0.7015
CYP450 1A2 substrateNon-inhibitor0.9165
CYP450 2C9 substrateNon-inhibitor0.9217
CYP450 2D6 substrateNon-inhibitor0.9331
CYP450 2C19 substrateNon-inhibitor0.9215
CYP450 3A4 substrateNon-inhibitor0.9763
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9712
Ames testNon AMES toxic0.9133
CarcinogenicityCarcinogens 0.6212
BiodegradationReady biodegradable0.7666
Rat acute toxicity1.4296 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5873
hERG inhibition (predictor II)Non-inhibitor0.8162
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 Solubility105.0 mg/mLALOGPS
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 Area80.39 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.61 m3·mol-1ChemAxon
Polarizability10.82 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraGC-MSMS/MSLC-MSMS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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