NAV

Undecyl-Phosphinic Acid Butyl Ester

Identification

Generic Name
Undecyl-Phosphinic Acid Butyl Ester
DrugBank Accession Number
DB02457
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 276.3951
Monoisotopic: 276.221816812
Chemical Formula
C15H33O2P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGastric triacylglycerol lipaseNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Phosphinic acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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][P@@](=O)(CCCCCCCCCCC)OCCCC

References

General References
Not Available
PubChem Compound
46936391
PubChem Substance
46509140
ChemSpider
16743884
ZINC
ZINC000014880356
PDBe Ligand
C11
PDB Entries
1k8q / 4pse

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-00e9-8890000000-f0d0710b516fe46363f3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-4590000000-dea81f63936cc2d8945e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-c9a41b9eef9a712780dc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-1090000000-ee3601cbc786ebc88922
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aba-9420000000-7a17d2b7d9f8801e1e33
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9100000000-5204c5d3f8b344412e9a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-5495468cf87ee7baddd4
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.27718
predicted
DeepCCS 1.0 (2019)
[M+H]+167.63518
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.72856
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gastric triacylglycerol lipase
Kind
Protein
Organism
Humans
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17