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Identification
Name2-(N-Morpholino)-Ethanesulfonic Acid
Accession NumberDB03814  (EXPT02154)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 195.237
Monoisotopic: 195.056528599
Chemical FormulaC6H13NO4S
InChI KeySXGZJKUKBWWHRA-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
IUPAC Name
4-(2-sulfonatoethyl)morpholin-4-ium
SMILES
[O-]S(=O)(=O)CC[NH+]1CCOCC1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassOxazinanes
SubclassMorpholines
Direct parentMorpholines
Alternative parentsSulfonyls; Sulfonic Acids and Derivatives; Organic Sulfites; Polyamines; Ethers
Substituentssulfonic acid derivative; organic sulfite; sulfonyl; ether; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
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 - 0.5
Blood Brain Barrier + 0.9
Caco-2 permeable - 0.6087
P-glycoprotein substrate Non-substrate 0.6448
P-glycoprotein inhibitor I Non-inhibitor 0.6976
P-glycoprotein inhibitor II Non-inhibitor 0.9811
Renal organic cation transporter Non-inhibitor 0.7887
CYP450 2C9 substrate Non-substrate 0.8858
CYP450 2D6 substrate Non-substrate 0.8017
CYP450 3A4 substrate Non-substrate 0.6155
CYP450 1A2 substrate Non-inhibitor 0.8233
CYP450 2C9 substrate Non-inhibitor 0.8427
CYP450 2D6 substrate Non-inhibitor 0.8844
CYP450 2C19 substrate Non-inhibitor 0.8079
CYP450 3A4 substrate Non-inhibitor 0.9623
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9671
Ames test AMES toxic 0.5181
Carcinogenicity Non-carcinogens 0.6105
Biodegradation Ready biodegradable 0.9587
Rat acute toxicity 2.3838 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.9425
hERG inhibition (predictor II) Non-inhibitor 0.7564
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.58ALOGPS
logP-0.87ALOGPS
logP-2.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)6.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area70.87 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.64 m3·mol-1ChemAxon
Polarizability18.67 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound4478249
PubChem Substance46507795
ChEBI39408
ChEMBL
HETMES
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Acetylcholinesterase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Acetylcholinesterase P22303 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. 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

2. Glutamine--fructose-6-phosphate aminotransferase [isomerizing]

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutamine--fructose-6-phosphate aminotransferase [isomerizing] P17169 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. Dihydrofolate reductase

Kind: protein

Organism: Yeast

Pharmacological action: unknown

Components

Name UniProt ID Details
Dihydrofolate reductase P22906 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. Copper-containing nitrite reductase

Kind: protein

Organism: Achromobacter cycloclastes

Pharmacological action: unknown

Components

Name UniProt ID Details
Copper-containing nitrite reductase P25006 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. Corticosteroid 11-beta-dehydrogenase isozyme 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Corticosteroid 11-beta-dehydrogenase isozyme 1 P28845 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. Bifunctional protein GlmU

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Bifunctional protein GlmU P0ACC7 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

7. Hydroxylamine reductase

Kind: protein

Organism: Desulfovibrio desulfuricans (strain ATCC 27774 / DSM 6949)

Pharmacological action: unknown

Components

Name UniProt ID Details
Hydroxylamine reductase Q01770 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

8. Diaminopimelate decarboxylase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Diaminopimelate decarboxylase P00861 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

9. Alpha-xylosidase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Alpha-xylosidase P31434 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. Limonene-1,2-epoxide hydrolase

Kind: protein

Organism: Rhodococcus erythropolis

Pharmacological action: unknown

Components

Name UniProt ID Details
Limonene-1,2-epoxide hydrolase Q9ZAG3 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

11. Mannan endo-1,4-beta-mannosidase

Kind: protein

Organism: Cellvibrio japonicus (strain Ueda107)

Pharmacological action: unknown

Components

Name UniProt ID Details
Mannan endo-1,4-beta-mannosidase P49424 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

12. Beta-1,4-galactosyltransferase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-1,4-galactosyltransferase 1 P15291 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. 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

13. Tyrosine-protein kinase transforming protein Abl

Kind: protein

Organism: Abelson murine leukemia virus

Pharmacological action: unknown

Components

Name UniProt ID Details
Tyrosine-protein kinase transforming protein Abl P00521 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

14. Thiol:disulfide interchange protein DsbC

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Thiol:disulfide interchange protein DsbC P0AEG6 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

15. Glyceraldehyde-3-phosphate dehydrogenase A

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Glyceraldehyde-3-phosphate dehydrogenase A P0A9B2 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

16. (S)-mandelate dehydrogenase

Kind: protein

Organism: Pseudomonas putida

Pharmacological action: unknown

Components

Name UniProt ID Details
(S)-mandelate dehydrogenase P20932 Details

17. Dissimilatory copper-containing nitrite reductase

Kind: protein

Organism: Alcaligenes xylosoxydans xylosoxydans

Pharmacological action: unknown

Components

Name UniProt ID Details
Dissimilatory copper-containing nitrite reductase O68601 Details

18. 33 kDa chaperonin

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
33 kDa chaperonin P0A6Y5 Details

19. Free methionine-R-sulfoxide reductase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Free methionine-R-sulfoxide reductase P76270 Details

20. Ornithine cyclodeaminase

Kind: protein

Organism: Pseudomonas putida (strain KT2440)

Pharmacological action: unknown

Components

Name UniProt ID Details
Ornithine cyclodeaminase Q88H32 Details

21. Dihydropteridine reductase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Dihydropteridine reductase P09417 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

22. Argininosuccinate lyase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Argininosuccinate lyase P04424 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

23. O-acetyl-ADP-ribose deacetylase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
O-acetyl-ADP-ribose deacetylase P0A8D6 Details

24. ADP-ribosylation factor-like protein 3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
ADP-ribosylation factor-like protein 3 P36405 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

25. Beta-lactamase

Kind: protein

Organism: Proteus vulgaris

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-lactamase P52664 Details

26. 3-deoxy-D-manno-octulosonate 8-phosphate phosphatase KdsC

Kind: protein

Organism: Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)

Pharmacological action: unknown

Components

Name UniProt ID Details
3-deoxy-D-manno-octulosonate 8-phosphate phosphatase KdsC P45314 Details

27. Lethal(3)malignant brain tumor-like protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 Details

28. Cholinesterase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cholinesterase P06276 Details

29. Ribonuclease Z

Kind: protein

Organism: Bacillus subtilis (strain 168)

Pharmacological action: unknown

Components

Name UniProt ID Details
Ribonuclease Z P54548 Details

30. Peroxiredoxin-6

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Peroxiredoxin-6 P30041 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

31. Hypothetical gliding protein

Kind: protein

Organism: Thermus thermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Hypothetical gliding protein Q9X9L0 Details

32. Prolyl endopeptidase Pep

Kind: protein

Organism: Myxococcus xanthus

Pharmacological action: unknown

Components

Name UniProt ID Details
Prolyl endopeptidase Pep Q9X5N2 Details

33. Pulmonary surfactant-associated protein A1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pulmonary surfactant-associated protein A1 Q8IWL2 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

34. Manganese catalase

Kind: protein

Organism: Lactobacillus plantarum

Pharmacological action: unknown

Components

Name UniProt ID Details
Manganese catalase P60355 Details

35. Chorismate mutase AroH

Kind: protein

Organism: Thermus thermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Chorismate mutase AroH Q84FH6 Details

36. Putative cytochrome P450

Kind: protein

Organism: Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)

Pharmacological action: unknown

Components

Name UniProt ID Details
Putative cytochrome P450 Q9FCA6 Details

37. Interferon-inducible GTPase 5

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Interferon-inducible GTPase 5 Q6NXR0 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

38. Chymase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Chymase P23946 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

39. Glutathione S-transferase P

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase P P09211 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

Enzymes

1. Cholinesterase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cholinesterase P06276 Details
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22