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Identification
NameUndecyl-Phosphinic Acid Butyl Ester
Accession NumberDB02457  (EXPT00797)
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: 276.3951
Monoisotopic: 276.221816812
Chemical FormulaC15H33O2P
InChI KeyInChIKey=QCBLJDSWVGAXQB-UHFFFAOYSA-N
InChI
InChI=1S/C15H33O2P/c1-3-5-7-8-9-10-11-12-13-15-18(16)17-14-6-4-2/h18H,3-15H2,1-2H3
IUPAC Name
butyl undecylphosphinate
SMILES
[H][P@@](=O)(CCCCCCCCCCC)OCCCC
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phosphinic acid esters. These are compounds containing a phosphinic acid ester group.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganophosphinic acids and derivatives
Sub ClassPhosphinic acid esters
Direct ParentPhosphinic acid esters
Alternative Parents
Substituents
  • Phosphinic acid ester
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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+0.9796
Blood Brain Barrier+0.9677
Caco-2 permeable+0.5783
P-glycoprotein substrateNon-substrate0.6679
P-glycoprotein inhibitor INon-inhibitor0.7258
P-glycoprotein inhibitor IINon-inhibitor0.9649
Renal organic cation transporterNon-inhibitor0.8901
CYP450 2C9 substrateNon-substrate0.8256
CYP450 2D6 substrateNon-substrate0.8058
CYP450 3A4 substrateNon-substrate0.6163
CYP450 1A2 substrateNon-inhibitor0.7315
CYP450 2C9 inhibitorNon-inhibitor0.8235
CYP450 2D6 inhibitorNon-inhibitor0.8995
CYP450 2C19 inhibitorNon-inhibitor0.836
CYP450 3A4 inhibitorNon-inhibitor0.8864
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8894
Ames testNon AMES toxic0.7594
CarcinogenicityCarcinogens 0.6443
BiodegradationNot ready biodegradable0.5716
Rat acute toxicity1.9741 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6587
hERG inhibition (predictor II)Non-inhibitor0.6597
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 Solubility0.000183 mg/mLALOGPS
logP6.08ALOGPS
logP4.79ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity80.31 m3·mol-1ChemAxon
Polarizability35.02 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 Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Triglyceride lipase activity
Specific Function:
Not Available
Gene Name:
LIPF
Uniprot ID:
P07098
Molecular Weight:
45237.375 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 June 13, 2005 07:24 / Updated on August 17, 2016 12:23