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 AAmine oxidase [flavin-containing] A inhibitorHumans - 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
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- 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
- Clinical Trials
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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
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the oxidative deamination of primary and some secondary amine such as neurotransmitters, with concomitant reduction of oxygen to hydrogen peroxide and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues (PubMed:18391214, PubMed:20493079, PubMed:24169519, PubMed:8316221). Preferentially oxidizes serotonin (PubMed:20493079, PubMed:24169519). Also catalyzes the oxidative deamination of kynuramine to 3-(2-aminophenyl)-3-oxopropanal that can spontaneously condense to 4-hydroxyquinoline (By similarity)
- Specific Function
- aliphatic amine oxidase activity
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:24 / Updated at August 26, 2024 19:22