Hexylphosphonic acid (S)-2-methyl-3-phenylpropyl ester
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Identification
- Generic Name
- Hexylphosphonic acid (S)-2-methyl-3-phenylpropyl ester
- DrugBank Accession Number
- DB06966
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 298.3575
Monoisotopic: 298.169781242 - Chemical Formula
- C16H27O3P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULipase Not Available Pseudomonas cepacia - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MMTDYBZZRYOMFD-HNNXBMFYSA-N
- InChI
- InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m0/s1
- IUPAC Name
- hexyl[(2S)-2-methyl-3-phenylpropoxy]phosphinic acid
- SMILES
- CCCCCCP(O)(=O)OC[C@@H](C)CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369426
- PubChem Substance
- 99443437
- ChemSpider
- 3571989
- ZINC
- ZINC000006273329
- PDBe Ligand
- 2HS
- PDB Entries
- 1ys2
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 0.0373 mg/mL ALOGPS logP 3.86 ALOGPS logP 4.27 Chemaxon logS -3.9 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 10 Chemaxon Refractivity 83.3 m3·mol-1 Chemaxon Polarizability 33.62 Å3 Chemaxon Number of Rings 1 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 + 0.9566 Blood Brain Barrier + 0.9516 Caco-2 permeable + 0.5252 P-glycoprotein substrate Substrate 0.5104 P-glycoprotein inhibitor I Non-inhibitor 0.7661 P-glycoprotein inhibitor II Non-inhibitor 0.961 Renal organic cation transporter Non-inhibitor 0.8758 CYP450 2C9 substrate Non-substrate 0.823 CYP450 2D6 substrate Non-substrate 0.8013 CYP450 3A4 substrate Non-substrate 0.5733 CYP450 1A2 substrate Non-inhibitor 0.8623 CYP450 2C9 inhibitor Non-inhibitor 0.8302 CYP450 2D6 inhibitor Non-inhibitor 0.8789 CYP450 2C19 inhibitor Non-inhibitor 0.8013 CYP450 3A4 inhibitor Non-inhibitor 0.7558 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8786 Ames test Non AMES toxic 0.8162 Carcinogenicity Non-carcinogens 0.6005 Biodegradation Not ready biodegradable 0.9104 Rat acute toxicity 1.8769 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6591 hERG inhibition (predictor II) Non-inhibitor 0.5393
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00xr-7900000000-a1ccf1565a97010a1c58 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-346c067904e9918f7b96 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-9300000000-b6939227d77f6fdf3f95 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-2190000000-9debbb2c013792d3477d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-f3d6abd73e523fcc2cb8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9100000000-3b0ac11a2abdb35cd3c1 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]- 162.08571 predictedDeepCCS 1.0 (2019) [M+H]+ 164.44374 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.03929 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLipase
- Kind
- Protein
- Organism
- Pseudomonas cepacia
- Pharmacological action
- Unknown
- General Function
- Triglyceride lipase activity
- Specific Function
- Catalyzes the hydrolysis of triglycerides.
- Gene Name
- lipA
- Uniprot ID
- P22088
- Uniprot Name
- Lipase
- Molecular Weight
- 37493.945 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 21:18 / Updated at June 12, 2020 16:52