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Identification
NamePhosphatidylethanolamine
Accession NumberDB04327  (EXPT02690)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 749.0734
Monoisotopic: 748.585630149
Chemical FormulaC41H83NO8P
InChI KeyInChIKey=LVNGJLRDBYCPGB-KDXMTYKHSA-O
InChI
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1
IUPAC Name
(2-azaniumylethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
  • Dialkyl phosphate
  • Fatty acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Dicarboxylic acid or derivatives
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
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-0.9397
Blood Brain Barrier+0.7387
Caco-2 permeable-0.6216
P-glycoprotein substrateSubstrate0.5934
P-glycoprotein inhibitor INon-inhibitor0.7846
P-glycoprotein inhibitor IINon-inhibitor0.774
Renal organic cation transporterNon-inhibitor0.9162
CYP450 2C9 substrateNon-substrate0.8792
CYP450 2D6 substrateNon-substrate0.7957
CYP450 3A4 substrateNon-substrate0.59
CYP450 1A2 substrateNon-inhibitor0.8213
CYP450 2C9 inhibitorNon-inhibitor0.8515
CYP450 2D6 inhibitorNon-inhibitor0.8828
CYP450 2C19 inhibitorNon-inhibitor0.7636
CYP450 3A4 inhibitorNon-inhibitor0.7498
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9311
Ames testNon AMES toxic0.7582
CarcinogenicityNon-carcinogens0.6876
BiodegradationReady biodegradable0.6811
Rat acute toxicity2.1408 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7722
hERG inhibition (predictor II)Non-inhibitor0.6074
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.03e-05 mg/mLALOGPS
logP6.93ALOGPS
logP12.23ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area136 Å2ChemAxon
Rotatable Bond Count43ChemAxon
Refractivity220.7 m3·mol-1ChemAxon
Polarizability95.03 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Receptor activity
Specific Function:
Binds activated protein C. Enhances protein C activation by the thrombin-thrombomodulin complex; plays a role in the protein C pathway controlling blood coagulation.
Gene Name:
PROCR
Uniprot ID:
Q9UNN8
Molecular Weight:
26671.245 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Nostoc sp. (strain PCC 7120 / UTEX 2576)
Pharmacological action
unknown
General Function:
Ion channel activity
Specific Function:
Not Available
Gene Name:
Not Available
Uniprot ID:
Q8YSC4
Molecular Weight:
30190.99 Da
Comments
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24