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Identification
NameLpc-Ether
Accession NumberDB03633  (EXPT02056)
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: 510.7076
Monoisotopic: 510.392350073
Chemical FormulaC26H57NO6P
InChI KeyXKBJVQHMEXMFDZ-AREMUKBSSA-O
InChI
InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1
IUPAC Name
[(2R)-2-hydroxy-3-(octadecyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
SMILES
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monoalkylglycerophosphocholines. These are compounds containing glycerophosphocholine moiety attached to an fatty acyl chain through an ether bond.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentMonoalkylglycerophosphocholines
Alternative Parents
Substituents
  • Monoalkylglycerophosphocholine
  • Phosphocholine
  • Dialkyl phosphate
  • Glycerol ether
  • Choline
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Quaternary ammonium salt
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption-0.9963
Blood Brain Barrier+0.6921
Caco-2 permeable-0.5495
P-glycoprotein substrateSubstrate0.688
P-glycoprotein inhibitor INon-inhibitor0.7912
P-glycoprotein inhibitor IINon-inhibitor0.8188
Renal organic cation transporterNon-inhibitor0.874
CYP450 2C9 substrateNon-substrate0.879
CYP450 2D6 substrateNon-substrate0.7741
CYP450 3A4 substrateSubstrate0.5516
CYP450 1A2 substrateNon-inhibitor0.88
CYP450 2C9 substrateNon-inhibitor0.848
CYP450 2D6 substrateNon-inhibitor0.9047
CYP450 2C19 substrateNon-inhibitor0.801
CYP450 3A4 substrateNon-inhibitor0.8357
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9723
Ames testNon AMES toxic0.7302
CarcinogenicityNon-carcinogens0.5409
BiodegradationReady biodegradable0.6404
Rat acute toxicity2.7917 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5916
hERG inhibition (predictor II)Inhibitor0.5119
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000391 mg/mLALOGPS
logP2.75ALOGPS
logP2.46ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 Å2ChemAxon
Rotatable Bond Count26ChemAxon
Refractivity152.84 m3·mol-1ChemAxon
Polarizability63.31 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 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. Ganglioside GM2 activator

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ganglioside GM2 activator P17900 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

2. Phospholipase A2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phospholipase A2 P04054 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 17:22