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Identification
Name1,3-Dihydroxyacetonephosphate
Accession NumberDB04326  (EXPT00026)
Typesmall molecule
Groupsexperimental
Description

An important intermediate in lipid biosynthesis and in glycolysis. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 170.0578
Monoisotopic: 169.998024468
Chemical FormulaC3H7O6P
InChI KeyGNGACRATGGDKBX-UHFFFAOYSA-N
InChI
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
IUPAC Name
(3-hydroxy-2-oxopropoxy)phosphonic acid
SMILES
OCC(=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; Ketones; Primary Alcohols; Polyamines; Enolates; Aldehydes
Substituentsketone; enolate; primary alcohol; polyamine; alcohol; carbonyl group; aldehyde
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
Pathways
PathwayCategorySMPDB ID
Phosphoenolpyruvate carboxykinase deficiency 1 (PEPCK1)DiseaseSMP00560
Fructose-1,6-diphosphatase deficiencyDiseaseSMP00562
Glycogen Storage Disease Type 1A (GSD1A) or Von Gierke DiseaseDiseaseSMP00374
Ribose-5-phosphate isomerase deficiencyDiseaseSMP00519
Glucose-6-phosphate dehydrogenase deficiencyDiseaseSMP00518
D-glyceric aciduraDiseaseSMP00529
Fructose and Mannose DegradationMetabolicSMP00064
Fanconi-bickel syndromeDiseaseSMP00572
Phospholipid BiosynthesisMetabolicSMP00025
Mitochondrial Electron Transport ChainMetabolicSMP00355
Glycerol Kinase DeficiencyDiseaseSMP00187
Familial lipoprotein lipase deficiencyDiseaseSMP00530
Transaldolase deficiencyDiseaseSMP00520
Glycogenosis, Type VII. Tarui diseaseDiseaseSMP00531
Glycogenosis, Type IA. Von gierke diseaseDiseaseSMP00581
Warburg EffectMetabolicSMP00654
Fructose intolerance, hereditaryDiseaseSMP00725
FructosuriaDiseaseSMP00561
GluconeogenesisMetabolicSMP00128
Glycerol Phosphate ShuttleMetabolicSMP00124
Glycerolipid MetabolismMetabolicSMP00039
Glycogenosis, Type ICDiseaseSMP00574
Glycogenosis, Type IBDiseaseSMP00573
GlycolysisMetabolicSMP00040
Triosephosphate isomeraseDiseaseSMP00563
Pentose Phosphate PathwayMetabolicSMP00031
Plasmalogen SynthesisMetabolicSMP00479
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.6635
Blood Brain Barrier + 0.9383
Caco-2 permeable - 0.7358
P-glycoprotein substrate Non-substrate 0.7692
P-glycoprotein inhibitor I Non-inhibitor 0.8116
P-glycoprotein inhibitor II Non-inhibitor 0.8579
Renal organic cation transporter Non-inhibitor 0.9189
CYP450 2C9 substrate Non-substrate 0.86
CYP450 2D6 substrate Non-substrate 0.8518
CYP450 3A4 substrate Non-substrate 0.6864
CYP450 1A2 substrate Non-inhibitor 0.9247
CYP450 2C9 substrate Non-inhibitor 0.9077
CYP450 2D6 substrate Non-inhibitor 0.9314
CYP450 2C19 substrate Non-inhibitor 0.8817
CYP450 3A4 substrate Non-inhibitor 0.9496
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9687
Ames test Non AMES toxic 0.7968
Carcinogenicity Non-carcinogens 0.5504
Biodegradation Not ready biodegradable 0.524
Rat acute toxicity 2.2128 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9401
hERG inhibition (predictor II) Non-inhibitor 0.9126
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.19e+01 g/lALOGPS
logP-1.5ALOGPS
logP-1.7ChemAxon
logS-0.89ALOGPS
pKa (strongest acidic)1.19ChemAxon
pKa (strongest basic)-3.3ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area104.06ChemAxon
rotatable bond count4ChemAxon
refractivity30.47ChemAxon
polarizability12.64ChemAxon
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
PubChem Compound668
PubChem Substance46507359
ChEBI16108
ChEMBL
HET13P
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Fructose-bisphosphate aldolase A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fructose-bisphosphate aldolase A P04075 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. 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

3. Fructose-bisphosphate aldolase B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fructose-bisphosphate aldolase B P05062 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. L-fuculose phosphate aldolase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
L-fuculose phosphate aldolase P0AB87 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 17:24