METHOXYUNDECYLPHOSPHINIC ACID

Identification

Name
METHOXYUNDECYLPHOSPHINIC ACID
Accession Number
DB08222
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 250.3147
Monoisotopic: 250.169781242
Chemical Formula
C12H27O3P
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UColipaseNot AvailableHumans
UPancreatic 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
Affected organisms
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 phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Phosphonic acid esters
Direct Parent
Phosphonic acid esters
Alternative Parents
Organic phosphonic acids / Organopnictogen compounds / Organophosphorus compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound / Phosphonic acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JBVUSHKPEBKWQP-UHFFFAOYSA-N
InChI
InChI=1S/C12H27O3P/c1-3-4-5-6-7-8-9-10-11-12-16(13,14)15-2/h3-12H2,1-2H3,(H,13,14)
IUPAC Name
methoxy(undecyl)phosphinic acid
SMILES
CCCCCCCCCCC[[email protected]@](O)(=O)OC

References

General References
Not Available
PubChem Compound
446977
PubChem Substance
99444693
ChemSpider
394194
ZINC
ZINC000002043208
PDBe Ligand
MUP
PDB Entries
1lpb

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 Solubility0.149 mg/mLALOGPS
logP3.89ALOGPS
logP3.57ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity67.86 m3·mol-1ChemAxon
Polarizability29.4 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9114
Blood Brain Barrier+0.9626
Caco-2 permeable+0.5268
P-glycoprotein substrateNon-substrate0.6208
P-glycoprotein inhibitor INon-inhibitor0.8183
P-glycoprotein inhibitor IINon-inhibitor0.9414
Renal organic cation transporterNon-inhibitor0.9231
CYP450 2C9 substrateNon-substrate0.8345
CYP450 2D6 substrateNon-substrate0.8221
CYP450 3A4 substrateNon-substrate0.5417
CYP450 1A2 substrateNon-inhibitor0.8394
CYP450 2C9 inhibitorNon-inhibitor0.8468
CYP450 2D6 inhibitorNon-inhibitor0.9076
CYP450 2C19 inhibitorNon-inhibitor0.8457
CYP450 3A4 inhibitorNon-inhibitor0.9181
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9501
Ames testNon AMES toxic0.843
CarcinogenicityCarcinogens 0.5209
BiodegradationNot ready biodegradable0.769
Rat acute toxicity1.7856 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7704
hERG inhibition (predictor II)Non-inhibitor0.7232
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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Enzyme activator activity
Specific Function
Colipase is a cofactor of pancreatic lipase. It allows the lipase to anchor itself to the lipid-water interface. Without colipase the enzyme is washed off by bile salts, which have an inhibitory ef...
Gene Name
CLPS
Uniprot ID
P04118
Uniprot Name
Colipase
Molecular Weight
11953.685 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]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Not Available
Gene Name
PNLIP
Uniprot ID
P16233
Uniprot Name
Pancreatic triacylglycerol lipase
Molecular Weight
51156.48 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 September 15, 2010 15:29 / Updated on June 12, 2020 10:52

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