Identification
- Generic Name
- (1R)-1,2,2-trimethylpropyl (R)-methylphosphinate
- DrugBank Accession Number
- DB07821
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for (1R)-1,2,2-trimethylpropyl (R)-methylphosphinate (DB07821)
- Weight
-
Average: 164.1824
Monoisotopic: 164.0966163 - Chemical Formula
- C7H17O2P
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.避免致命的药物不良事件和即兴表演ve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism ULiver carboxylesterase 1 Not Available Humans UPlatelet-activating factor acetylhydrolase IB subunit gamma Not Available Humans UPlatelet-activating factor acetylhydrolase 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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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
- QZUGWOMGKDLYKO-ZCFIWIBFSA-N
- InChI
-
InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
- IUPAC Name
-
(2R)-3,3-dimethylbutan-2-yl methylphosphinate
- SMILES
-
[H][C@](C)(O[P@]([H])(C)=O)C(C)(C)C
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 46937095
- PubChem Substance
- 99444292
- ChemSpider
- 25056610
- ZINC
- ZINC000038494900
- PDBe Ligand
- GD7
- PDB Entries
- 2hrq/2wfz/2wg2/3dt9/3f97/6wvo
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 1.87 mg/mL ALOGPS logP 1.42 ALOGPS logP 1.67 ChemAxon logS -1.9 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 3 ChemAxon Refractivity 43 m3·mol-1 ChemAxon Polarizability 17.52 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like规则 No ChemAxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9512 Blood Brain Barrier + 0.9756 Caco-2 permeable + 0.5413 P-glycoprotein substrate Non-substrate 0.8356 P-glycoprotein inhibitor I Non-inhibitor 0.839 P-glycoprotein inhibitor II Non-inhibitor 0.9711 Renal organic cation transporter Non-inhibitor 0.9335 CYP450 2C9 substrate Non-substrate 0.8063 CYP450 2D6 substrate Non-substrate 0.8635 CYP450 3A4 substrate Non-substrate 0.5103 CYP450 1A2 substrate Non-inhibitor 0.8456 CYP450 2C9 inhibitor Non-inhibitor 0.8545 CYP450 2D6 inhibitor Non-inhibitor 0.9324 CYP450 2C19 inhibitor Non-inhibitor 0.7975 CYP450 3A4 inhibitor Non-inhibitor 0.926 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8857 Ames test Non AMES toxic 0.8214 Carcinogenicity Carcinogens 0.7786 Biodegradation Not ready biodegradable 0.9278 Rat acute toxicity 2.6013 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9405 hERG inhibition (predictor II) Non-inhibitor 0.9113
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
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Triglyceride lipase activity
- Specific Function
- Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acy...
- Gene Name
- CES1
- Uniprot ID
- P23141
- Uniprot Name
- Liver carboxylesterase 1
- 分子量
- 62520.62 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Platelet-activating factor acetyltransferase activity
- Specific Function
- Inactivates paf by removing the acetyl group at the sn-2 position. This is a catalytic subunit. Plays an important role during the development of brain.
- Gene Name
- PAFAH1B3
- Uniprot ID
- Q15102
- Uniprot Name
- Platelet-activating factor acetylhydrolase IB subunit gamma
- 分子量
- 25734.13 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Phospholipid binding
- Specific Function
- Modulates the action of platelet-activating factor (PAF) by hydrolyzing the sn-2 ester bond to yield the biologically inactive lyso-PAF. Has a specificity for substrates with a short residue at the...
- Gene Name
- PLA2G7
- Uniprot ID
- Q13093
- Uniprot Name
- Platelet-activating factor acetylhydrolase
- 分子量
- 50076.99 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 21:26 / Updated at June 12, 2020 16:52