METHOXYUNDECYLPHOSPHINIC ACID

Identification

Generic Name
METHOXYUNDECYLPHOSPHINIC ACID
DrugBank Accession Number
DB08222
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 250.3147
Monoisotopic: 250.169781242
Chemical Formula
C12H27O3P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 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
Affected organisms
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[P@@](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

Drugtargets2
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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. [Article]
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. [Article]

Drug created on September 15, 2010 21:29 / Updated on June 12, 2020 16:52