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Identification
NameLpc-Ether
Accession NumberDB03633  (EXPT02056)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassGlycerophospholipids
SubclassGlycerophosphocholines
Direct parentMonoalk(en)ylglycerophosphocholines
Alternative parentsOther Glycerophosphocholines; Phosphocholines; Monoalk(en)ylglycerophosphates; Organic Phosphoric Acids; Organophosphate Esters; Secondary Alcohols; Polyamines; Ethers
Substituentsglycero-3-phosphocholine; phosphocholine; 1-alk(en)yl-glycerol-3-phosphate; choline; phosphoric acid ester; organic phosphate; secondary alcohol; polyamine; ether; alcohol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the monoalk(en)ylglycerophosphocholines. These are compounds containing glycerophosphocholine moeity attached to an fatty acyl chain through an ether bon.
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 - 0.9963
Blood Brain Barrier + 0.6921
Caco-2 permeable - 0.5495
P-glycoprotein substrate Substrate 0.688
P-glycoprotein inhibitor I Non-inhibitor 0.7912
P-glycoprotein inhibitor II Non-inhibitor 0.8188
Renal organic cation transporter Non-inhibitor 0.874
CYP450 2C9 substrate Non-substrate 0.879
CYP450 2D6 substrate Non-substrate 0.7741
CYP450 3A4 substrate Substrate 0.5516
CYP450 1A2 substrate Non-inhibitor 0.88
CYP450 2C9 substrate Non-inhibitor 0.848
CYP450 2D6 substrate Non-inhibitor 0.9047
CYP450 2C19 substrate Non-inhibitor 0.801
CYP450 3A4 substrate Non-inhibitor 0.8357
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9723
Ames test Non AMES toxic 0.7302
Carcinogenicity Non-carcinogens 0.5409
Biodegradation Ready biodegradable 0.6404
Rat acute toxicity 2.7917 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.5916
hERG inhibition (predictor II) Inhibitor 0.5119
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.91e-04 g/lALOGPS
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 area85.22ChemAxon
rotatable bond count26ChemAxon
refractivity152.84ChemAxon
polarizability63.31ChemAxon
number of rings0ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound446876
PubChem Substance46506445
HETLPE
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