Undecyl-Phosphinic Acid Butyl Ester

Identification

Name
Undecyl-Phosphinic Acid Butyl Ester
Accession Number
DB02457  (EXPT00797)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 276.3951
Monoisotopic: 276.221816812
Chemical Formula
C15H33O2P
InChI Key
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][[email protected]@](=O)(CCCCCCCCCCC)OCCCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGastric triacylglycerol lipaseNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46936391
PubChem Substance
46509140
ChemSpider
16743884
HET
C11
PDB Entries
1k8q / 4pse

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phosphinic acid esters. These are compounds containing a phosphinic acid ester group.
Kingdom
Organic compounds
Super Class
Organophosphorus compounds
Class
Organophosphinic acids and derivatives
Sub Class
Phosphinic acid esters
Direct Parent
Phosphinic acid esters
Alternative Parents
Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Phosphinic acid ester / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Not Available
Gene Name
LIPF
Uniprot ID
P07098
Uniprot Name
Gastric triacylglycerol lipase
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:58