METHOXYUNDECYLPHOSPHINIC ACID
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Identification
- Generic Name
- METHOXYUNDECYLPHOSPHINIC ACID
- DrugBank Accession Number
- DB08222
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 250.3147
Monoisotopic: 250.169781242 - Chemical Formula
- C12H27O3P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UColipase Not Available Humans UPancreatic triacylglycerol lipase Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 446977
- PubChem Substance
- 99444693
- ChemSpider
- 394194
- ZINC
- ZINC000002043208
- PDBe Ligand
- MUP
- PDB Entries
- 1lpb
Clinical Trials
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
Property Value Source Water Solubility 0.149 mg/mL ALOGPS logP 3.89 ALOGPS logP 3.57 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 1.96 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 67.86 m3·mol-1 Chemaxon Polarizability 29.4 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9114 Blood Brain Barrier + 0.9626 Caco-2 permeable + 0.5268 P-glycoprotein substrate Non-substrate 0.6208 P-glycoprotein inhibitor I Non-inhibitor 0.8183 P-glycoprotein inhibitor II Non-inhibitor 0.9414 Renal organic cation transporter Non-inhibitor 0.9231 CYP450 2C9 substrate Non-substrate 0.8345 CYP450 2D6 substrate Non-substrate 0.8221 CYP450 3A4 substrate Non-substrate 0.5417 CYP450 1A2 substrate Non-inhibitor 0.8394 CYP450 2C9 inhibitor Non-inhibitor 0.8468 CYP450 2D6 inhibitor Non-inhibitor 0.9076 CYP450 2C19 inhibitor Non-inhibitor 0.8457 CYP450 3A4 inhibitor Non-inhibitor 0.9181 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9501 Ames test Non AMES toxic 0.843 Carcinogenicity Carcinogens 0.5209 Biodegradation Not ready biodegradable 0.769 Rat acute toxicity 1.7856 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7704 hERG inhibition (predictor II) Non-inhibitor 0.7232
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0079-9830000000-2e5b8d4841445a35d03d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-6960000000-bb76d45035441c5b3b6b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-817ddf54f95cb58e454b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1090000000-af13cbdc43049f6ed009 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9500000000-98aaa37e1172b17eb076 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-4e7e8979b7f62e92c249 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-308cbfafc2acedb91e32 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.71803 predictedDeepCCS 1.0 (2019) [M+H]+ 156.70448 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.252 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsColipase
- 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
- 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]
2. DetailsPancreatic triacylglycerol lipase
- 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
- 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 September 15, 2010 21:29 / Updated at June 12, 2020 16:52