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Identification
NamePHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER
Accession NumberDB07657
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: 423.5243
Monoisotopic: 423.274974593
Chemical FormulaC20H42NO6P
InChI KeyInChIKey=SLLQAGCLXXPCKZ-LJQANCHMSA-N
InChI
InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1
IUPAC Name
{[(2R)-2-dodecanamidohexyl]oxy}(2-hydroxyethoxy)phosphinic acid
SMILES
[H][C@@](CCCC)(CO[P@](O)(=O)OCCO)NC(=O)CCCCCCCCCCC
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphoethanolamines
Alternative Parents
Substituents
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty acyl
  • Alkyl phosphate
  • Organic phosphate
  • N-acyl-amine
  • Fatty amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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+0.6154
Blood Brain Barrier+0.9091
Caco-2 permeable-0.6637
P-glycoprotein substrateNon-substrate0.5329
P-glycoprotein inhibitor INon-inhibitor0.6944
P-glycoprotein inhibitor IINon-inhibitor0.8798
Renal organic cation transporterNon-inhibitor0.9544
CYP450 2C9 substrateNon-substrate0.8284
CYP450 2D6 substrateNon-substrate0.8024
CYP450 3A4 substrateNon-substrate0.5525
CYP450 1A2 substrateNon-inhibitor0.8202
CYP450 2C9 inhibitorNon-inhibitor0.8543
CYP450 2D6 inhibitorNon-inhibitor0.9115
CYP450 2C19 inhibitorNon-inhibitor0.6866
CYP450 3A4 inhibitorNon-inhibitor0.6952
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9332
Ames testNon AMES toxic0.7026
CarcinogenicityNon-carcinogens0.752
BiodegradationNot ready biodegradable0.7398
Rat acute toxicity2.0022 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9713
hERG inhibition (predictor II)Non-inhibitor0.7692
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 Solubility0.0023 mg/mLALOGPS
logP4.08ALOGPS
logP4.49ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.91ChemAxon
pKa (Strongest Basic)0.13ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.09 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity111.48 m3·mol-1ChemAxon
Polarizability48.87 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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Receptor binding
Specific Function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular Weight:
16359.535 Da
References
  1. 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:10592235 ]
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Drug created on September 15, 2010 15:24 / Updated on August 17, 2016 12:24