Identification
- Generic Name
- Undecyl-Phosphinic Acid Butyl Ester
- DrugBank Accession Number
- DB02457
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Undecyl-Phosphinic Acid Butyl Ester (DB02457)
- Weight
- Average: 276.3951
Monoisotopic: 276.221816812 - Chemical Formula
- C15H33O2P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UGastric 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.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 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
- External Links
- PubChem Compound
- 46936391
- PubChem Substance
- 46509140
- ChemSpider
- 16743884
- ZINC
- ZINC000014880356
- PDBe Ligand
- C11
- PDB Entries
- 1k8q / 4pse
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 0.000183 mg/mL ALOGPS logP 6.08 ALOGPS logP 4.79 Chemaxon logS -6.2 ALOGPS pKa (Strongest Basic) -6.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 80.31 m3·mol-1 Chemaxon Polarizability 35.02 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 + 0.9796 Blood Brain Barrier + 0.9677 Caco-2 permeable + 0.5783 P-glycoprotein substrate Non-substrate 0.6679 P-glycoprotein inhibitor I Non-inhibitor 0.7258 P-glycoprotein inhibitor II Non-inhibitor 0.9649 Renal organic cation transporter Non-inhibitor 0.8901 CYP450 2C9 substrate Non-substrate 0.8256 CYP450 2D6 substrate Non-substrate 0.8058 CYP450 3A4 substrate Non-substrate 0.6163 CYP450 1A2 substrate Non-inhibitor 0.7315 CYP450 2C9 inhibitor Non-inhibitor 0.8235 CYP450 2D6 inhibitor Non-inhibitor 0.8995 CYP450 2C19 inhibitor Non-inhibitor 0.836 CYP450 3A4 inhibitor Non-inhibitor 0.8864 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8894 Ames test Non AMES toxic 0.7594 Carcinogenicity Carcinogens 0.6443 Biodegradation Not ready biodegradable 0.5716 Rat acute toxicity 1.9741 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6587 hERG inhibition (predictor II) Non-inhibitor 0.6597
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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