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Identification
Name3-Phosphoglyceric Acid
Accession NumberDB04510  (EXPT00187)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 186.0572
Monoisotopic: 185.99293909
Chemical FormulaC3H7O7P
InChI KeyInChIKey=OSJPPGNTCRNQQC-REOHCLBHSA-N
InChI
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
IUPAC Name
(2S)-2-hydroxy-3-(phosphonooxy)propanoic acid
SMILES
O[C@@H](COP(O)(O)=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassSugar Acids and Derivatives
Direct parentSugar Acids and Derivatives
Alternative parentsOrganic Phosphoric Acids; Alpha Hydroxy Acids and Derivatives; Organophosphate Esters; Secondary Alcohols; Enolates; Polyamines; Carboxylic Acids; Aldehydes
Substituentshydroxy acid; alpha-hydroxy acid; organic phosphate; phosphoric acid ester; secondary alcohol; polyamine; enolate; carboxylic acid derivative; carboxylic acid; alcohol; aldehyde
Classification descriptionThis compound belongs to the sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid 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 - 0.9236
Blood Brain Barrier + 0.9235
Caco-2 permeable - 0.7844
P-glycoprotein substrate Non-substrate 0.735
P-glycoprotein inhibitor I Non-inhibitor 0.8927
P-glycoprotein inhibitor II Non-inhibitor 0.9754
Renal organic cation transporter Non-inhibitor 0.9571
CYP450 2C9 substrate Non-substrate 0.8692
CYP450 2D6 substrate Non-substrate 0.8554
CYP450 3A4 substrate Non-substrate 0.6708
CYP450 1A2 substrate Non-inhibitor 0.9309
CYP450 2C9 substrate Non-inhibitor 0.9247
CYP450 2D6 substrate Non-inhibitor 0.9287
CYP450 2C19 substrate Non-inhibitor 0.9131
CYP450 3A4 substrate Non-inhibitor 0.9524
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9904
Ames test Non AMES toxic 0.8647
Carcinogenicity Non-carcinogens 0.705
Biodegradation Ready biodegradable 0.7945
Rat acute toxicity 2.0807 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.976
hERG inhibition (predictor II) Non-inhibitor 0.922
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.10e+01 g/lALOGPS
logP-2.3ALOGPS
logP-1.6ChemAxon
logS-0.95ALOGPS
pKa (strongest acidic)1.3ChemAxon
pKa (strongest basic)-4.2ChemAxon
physiological charge-3ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area124.29ChemAxon
rotatable bond count4ChemAxon
refractivity31.26ChemAxon
polarizability13.46ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5327006
PubChem Substance46506415
ChEBI17050
ChEMBL
HET3PG
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Phosphoglycerate kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phosphoglycerate kinase 1 P00558 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. Bifunctional PGK/TIM

Kind: protein

Organism: Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)

Pharmacological action: unknown

Components

Name UniProt ID Details
Bifunctional PGK/TIM P36204 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: 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

4. 2,3-bisphosphoglycerate-independent phosphoglycerate mutase

Kind: protein

Organism: Geobacillus stearothermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
2,3-bisphosphoglycerate-independent phosphoglycerate mutase Q9X519 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. Phosphoglycerate mutase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phosphoglycerate mutase 2 P15259 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

6. 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

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