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Identification
Name2-Phosphoglycolic Acid
Accession NumberDB02726  (DB02389, EXPT02567)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number13147-57-4
WeightAverage: 156.0313
Monoisotopic: 155.982374404
Chemical FormulaC2H5O6P
InChI KeyASCFNMCAHFUBCO-UHFFFAOYSA-N
InChI
InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
IUPAC Name
2-(phosphonooxy)acetic acid
SMILES
OC(=O)COP(O)(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganophosphorus Compounds
ClassOrganic Phosphoric Acids and Derivatives
SubclassOrganophosphate Esters
Direct parentOrganophosphate Esters
Alternative parentsOrganic Phosphoric Acids; Polyamines; Enolates; Carboxylic Acids
Substituentsenolate; polyamine; carboxylic acid; carboxylic acid derivative
Classification descriptionThis compound belongs to the organophosphate esters. These are organic compounds containing phosphoric acid ester functional 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 - 0.8895
Blood Brain Barrier + 0.938
Caco-2 permeable - 0.761
P-glycoprotein substrate Non-substrate 0.7748
P-glycoprotein inhibitor I Non-inhibitor 0.9218
P-glycoprotein inhibitor II Non-inhibitor 0.9682
Renal organic cation transporter Non-inhibitor 0.9571
CYP450 2C9 substrate Non-substrate 0.8404
CYP450 2D6 substrate Non-substrate 0.8621
CYP450 3A4 substrate Non-substrate 0.6975
CYP450 1A2 substrate Non-inhibitor 0.9397
CYP450 2C9 substrate Non-inhibitor 0.9344
CYP450 2D6 substrate Non-inhibitor 0.9295
CYP450 2C19 substrate Non-inhibitor 0.9288
CYP450 3A4 substrate Non-inhibitor 0.9725
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9918
Ames test Non AMES toxic 0.8514
Carcinogenicity Non-carcinogens 0.6677
Biodegradation Ready biodegradable 0.5716
Rat acute toxicity 1.8094 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9836
hERG inhibition (predictor II) Non-inhibitor 0.9378
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.84e+01 g/lALOGPS
logP-2.3ALOGPS
logP-1.2ChemAxon
logS-0.93ALOGPS
pKa (strongest acidic)1.14ChemAxon
physiological charge-3ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area104.06ChemAxon
rotatable bond count3ChemAxon
refractivity25.22ChemAxon
polarizability10.67ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00988
PubChem Compound529
PubChem Substance46506266
ChemSpider514
ChEBI17150
ChEMBL
HETPGA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glucosamine-6-phosphate deaminase 1

Kind: protein

Organism: Bacillus subtilis (strain 168)

Pharmacological action: unknown

Components

Name UniProt ID Details
Glucosamine-6-phosphate deaminase 1 O35000 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. 6-phosphofructokinase

Kind: protein

Organism: Geobacillus stearothermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
6-phosphofructokinase P00512 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. Triosephosphate isomerase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Triosephosphate isomerase P60174 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

4. Pyruvate kinase PKM

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pyruvate kinase PKM P14618 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

5. Triosephosphate isomerase

Kind: protein

Organism: Geobacillus stearothermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Triosephosphate isomerase P00943 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. Methylglyoxal synthase

Kind: protein

Organism: Shigella flexneri

Pharmacological action: unknown

Components

Name UniProt ID Details
Methylglyoxal synthase P0A733 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. Gamma-enolase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Gamma-enolase P09104 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

8. Triosephosphate isomerase

Kind: protein

Organism: Vibrio marinus

Pharmacological action: unknown

Components

Name UniProt ID Details
Triosephosphate isomerase P50921 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. Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive P0AB91 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. Pyruvate kinase PKLR

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Pyruvate kinase PKLR P30613 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. Triosephosphate isomerase

Kind: protein

Organism: Plasmodium falciparum

Pharmacological action: unknown

Components

Name UniProt ID Details
Triosephosphate isomerase Q07412 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. 2-deoxyglucose-6-phosphate phosphatase

Kind: protein

Organism: Escherichia coli O157:H7

Pharmacological action: unknown

Components

Name UniProt ID Details
2-deoxyglucose-6-phosphate phosphatase Q7ADF8 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

13. Beta-enolase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-enolase P13929 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18