Decyl(dimethyl)phosphine oxide
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Identification
- Generic Name
- Decyl(dimethyl)phosphine oxide
- DrugBank Accession Number
- DB07641
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 218.3159
Monoisotopic: 218.179951998 - Chemical Formula
- C12H27OP
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAmine oxidase [flavin-containing] A 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as organophosphine oxides. These are organic compounds containing the phosphine oxide group, with the general formula R3P=O or R3P+O-.
- Kingdom
- Organic compounds
- Super Class
- Organophosphorus compounds
- Class
- Organic phosphines and derivatives
- Sub Class
- Organophosphine oxides
- Direct Parent
- Organophosphine oxides
- Alternative Parents
- Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organophosphine oxide / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BQ0G8CN4H9
- CAS number
- 2190-95-6
- InChI Key
- GSVLCKASFMVUSW-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3
- IUPAC Name
- 1-(dimethylphosphoryl)decane
- SMILES
- CCCCCCCCCCP(C)(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3492020
- PubChem Substance
- 99444112
- ChemSpider
- 2732505
- ZINC
- ZINC000003130911
- PDBe Ligand
- DCX
- PDB Entries
- 2z5x / 2z5y
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 0.00174 mg/mL ALOGPS logP 4.82 ALOGPS logP 2.32 Chemaxon logS -5.1 ALOGPS pKa (Strongest Basic) -7.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 65.77 m3·mol-1 Chemaxon Polarizability 27.55 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 Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7209 Blood Brain Barrier + 0.9853 Caco-2 permeable + 0.6114 P-glycoprotein substrate Non-substrate 0.6059 P-glycoprotein inhibitor I Non-inhibitor 0.8901 P-glycoprotein inhibitor II Non-inhibitor 0.9549 Renal organic cation transporter Non-inhibitor 0.8652 CYP450 2C9 substrate Non-substrate 0.8537 CYP450 2D6 substrate Non-substrate 0.8022 CYP450 3A4 substrate Non-substrate 0.5061 CYP450 1A2 substrate Non-inhibitor 0.7514 CYP450 2C9 inhibitor Non-inhibitor 0.8924 CYP450 2D6 inhibitor Non-inhibitor 0.9377 CYP450 2C19 inhibitor Non-inhibitor 0.8849 CYP450 3A4 inhibitor Non-inhibitor 0.9317 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9714 Ames test Non AMES toxic 0.9391 Carcinogenicity Carcinogens 0.754 Biodegradation Ready biodegradable 0.678 Rat acute toxicity 1.9134 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7787 hERG inhibition (predictor II) Non-inhibitor 0.729
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-9500000000-d9dde4cd7454c362b15a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-9120000000-d249aaba0f2936a16d7d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1090000000-7291b7c3d8912ad1c3f7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-c1c915dbd58b68678b82 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05r3-9100000000-625bbf6172db79ce6788 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-9000000000-fa975663da814dfffdad Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0bvl-9000000000-88e0ee5c4fcf18b6af0e 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]- 170.7165591 predictedDarkChem Lite v0.1.0 [M-H]- 151.76118 predictedDeepCCS 1.0 (2019) [M+H]+ 172.0017591 predictedDarkChem Lite v0.1.0 [M+H]+ 155.60371 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.6466591 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.73967 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAmine oxidase [flavin-containing] A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serotonin binding
- Specific Function
- Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
- Gene Name
- MAOA
- Uniprot ID
- P21397
- Uniprot Name
- Amine oxidase [flavin-containing] A
- Molecular Weight
- 59681.27 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 21:24 / Updated at June 12, 2020 16:52