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Identification
NameL-Alpha-Glycerophosphorylethanolamine
Accession NumberDB03484  (EXPT01637)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as glycerophosphoethanolamines. These are glycerolipids characterized by an ethanolamine ester of glycerophosphoric acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentGlycerophosphoethanolamines
Alternative Parents
Substituents
  • Sn-glycero-3-phosphoethanolamine
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Secondary alcohol
  • 1,2-diol
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption-0.7964
Blood Brain Barrier+0.5161
Caco-2 permeable-0.6689
P-glycoprotein substrateNon-substrate0.6468
P-glycoprotein inhibitor INon-inhibitor0.808
P-glycoprotein inhibitor IINon-inhibitor0.8977
Renal organic cation transporterNon-inhibitor0.8695
CYP450 2C9 substrateNon-substrate0.9088
CYP450 2D6 substrateNon-substrate0.7929
CYP450 3A4 substrateNon-substrate0.6661
CYP450 1A2 substrateNon-inhibitor0.8031
CYP450 2C9 substrateNon-inhibitor0.8997
CYP450 2D6 substrateNon-inhibitor0.9249
CYP450 2C19 substrateNon-inhibitor0.8747
CYP450 3A4 substrateNon-inhibitor0.8453
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9643
Ames testNon AMES toxic0.6324
CarcinogenicityNon-carcinogens0.7514
BiodegradationNot ready biodegradable0.6071
Rat acute toxicity1.9330 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.662
hERG inhibition (predictor II)Non-inhibitor0.7868
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility36.5 mg/mLALOGPS
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 Area122.24 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity43.82 m3·mol-1ChemAxon
Polarizability18.88 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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