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Identification
Name3-Phosphoglycerol
Accession NumberDB02515  (EXPT01531)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 172.0737
Monoisotopic: 172.013674532
Chemical FormulaC3H9O6P
InChI KeyAWUCVROLDVIAJX-GSVOUGTGSA-N
InChI
InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
IUPAC Name
[(2R)-2,3-dihydroxypropoxy]phosphonic acid
SMILES
OC[C@@H](O)COP(O)(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassMonosaccharides
Direct parentMonosaccharide Phosphates
Alternative parentsTrioses; Organic Phosphoric Acids; Organophosphate Esters; Secondary Alcohols; 1,2-Diols; Primary Alcohols; Polyamines
Substituentsorganic phosphate; phosphoric acid ester; triose monosaccharide; secondary alcohol; 1,2-diol; polyamine; primary alcohol; alcohol
Classification descriptionThis compound belongs to the monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked tot he carbohydrate unit.
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 - 0.7602
Blood Brain Barrier + 0.8183
Caco-2 permeable - 0.7385
P-glycoprotein substrate Non-substrate 0.7181
P-glycoprotein inhibitor I Non-inhibitor 0.8263
P-glycoprotein inhibitor II Non-inhibitor 0.9669
Renal organic cation transporter Non-inhibitor 0.9401
CYP450 2C9 substrate Non-substrate 0.8666
CYP450 2D6 substrate Non-substrate 0.8378
CYP450 3A4 substrate Non-substrate 0.6874
CYP450 1A2 substrate Non-inhibitor 0.9107
CYP450 2C9 substrate Non-inhibitor 0.9136
CYP450 2D6 substrate Non-inhibitor 0.9306
CYP450 2C19 substrate Non-inhibitor 0.8759
CYP450 3A4 substrate Non-inhibitor 0.9481
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9696
Ames test Non AMES toxic 0.9132
Carcinogenicity Non-carcinogens 0.6141
Biodegradation Not ready biodegradable 0.5746
Rat acute toxicity 2.0581 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9239
hERG inhibition (predictor II) Non-inhibitor 0.8887
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.06e+01 g/lALOGPS
logP-1.8ALOGPS
logP-2ChemAxon
logS-0.75ALOGPS
pKa (strongest acidic)1.51ChemAxon
pKa (strongest basic)-3ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count4ChemAxon
polar surface area107.22ChemAxon
rotatable bond count4ChemAxon
refractivity31.39ChemAxon
polarizability13.58ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound439162
PubChem Substance46508424
ChemSpider734
HETG3P
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 P16118 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. 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

3. Pyridoxine 5'-phosphate synthase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Pyridoxine 5'-phosphate synthase P0A794 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. 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

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