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Identification
NameL-Alpha-Glycerophosphorylethanolamine
Accession NumberDB03484  (EXPT01637)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 215.1415
Monoisotopic: 215.055873697
Chemical FormulaC5H14NO6P
InChI KeyJZNWSCPGTDBMEW-YFKPBYRVSA-N
InChI
InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1
IUPAC Name
(2-aminoethoxy)[(2S)-2,3-dihydroxypropoxy]phosphinic acid
SMILES
NCCO[P@@](O)(=O)OC[C@@H](O)CO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassMonosaccharides
Direct parentMonosaccharide Phosphates
Alternative parentsPhosphoethanolamines; Trioses; Organic Phosphoric Acids; Secondary Alcohols; 1,2-Diols; Primary Alcohols; Polyamines; Monoalkylamines
Substituentsphosphoethanolamine; phosphoric acid ester; organic phosphate; triose monosaccharide; secondary alcohol; 1,2-diol; polyamine; primary alcohol; primary amine; primary aliphatic amine; alcohol; amine; organonitrogen compound
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 - 0.7964
Blood Brain Barrier + 0.5161
Caco-2 permeable - 0.6689
P-glycoprotein substrate Non-substrate 0.6468
P-glycoprotein inhibitor I Non-inhibitor 0.808
P-glycoprotein inhibitor II Non-inhibitor 0.8977
Renal organic cation transporter Non-inhibitor 0.8695
CYP450 2C9 substrate Non-substrate 0.9088
CYP450 2D6 substrate Non-substrate 0.7929
CYP450 3A4 substrate Non-substrate 0.6661
CYP450 1A2 substrate Non-inhibitor 0.8031
CYP450 2C9 substrate Non-inhibitor 0.8997
CYP450 2D6 substrate Non-inhibitor 0.9249
CYP450 2C19 substrate Non-inhibitor 0.8747
CYP450 3A4 substrate Non-inhibitor 0.8453
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9643
Ames test Non AMES toxic 0.6324
Carcinogenicity Non-carcinogens 0.7514
Biodegradation Not ready biodegradable 0.6071
Rat acute toxicity 1.9330 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.662
hERG inhibition (predictor II) Non-inhibitor 0.7868
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.65e+01 g/lALOGPS
logP-2.3ALOGPS
logP-3.4ChemAxon
logS-0.77ALOGPS
pKa (strongest acidic)1.87ChemAxon
pKa (strongest basic)10ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count4ChemAxon
polar surface area122.24ChemAxon
rotatable bond count7ChemAxon
refractivity43.82ChemAxon
polarizability18.88ChemAxon
number of rings0ChemAxon
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 Compound5459861
PubChem Substance46505577
HETGPE
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Annexin A5

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Annexin A5 P08758 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 17:21