Identification
- Generic Name
- Capric dimethyl amine oxide
- DrugBank Accession Number
- DB02613
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Capric dimethyl amine oxide (DB02613)
- Weight
- Average: 201.3489
Monoisotopic: 201.209264491 - Chemical Formula
- C12H27NO
- Synonyms
- Capric dimethyl amine oxide
- Decyl dimethyl amine oxide
- Decylamine oxide
- Decylamine-N,N-dimethyl-N-oxide
- N,N-Dimethyl-1-decanamine-N-oxide
- N,N-dimethyldecylamine N-oxide
- N,N-Dimethyldecylamine oxide
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPancreatic lipase-related protein 2 Not Available Humans UFerrichrome-iron receptor Not Available Escherichia coli (strain K12) UDihydroorotate dehydrogenase (quinone), mitochondrial Not Available Humans UAutolysin Not Available Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as long-chain alkyl amine oxides. These are aminoxides that carry an alkyl chain ranging from C10 to C24.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Aminoxides
- Direct Parent
- Long-chain alkyl amine oxides
- Alternative Parents
- Trialkyl amine oxides / Trisubstituted amine oxides and derivatives / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Long-chain alkyl amine oxide / N-oxide / Organic oxide / Organic oxygen compound / Organopnictogen compound / Trialkyl amine oxide / Trisubstituted n-oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- N-oxide (CHEBI:41899)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- G387VUT5EZ
- CAS number
- 2605-79-0
- InChI Key
- ZRKZFNZPJKEWPC-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
- IUPAC Name
- N,N-dimethyldecanamine oxide
- SMILES
- CCCCCCCCCC[N+](C)(C)[O-]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 62452
- PubChem Substance
- 46506953
- ChemSpider
- 56233
- 1494854
- ChEBI
- 41899
- ChEMBL
- CHEMBL1232157
- ZINC
- ZINC000001849937
- PDBe Ligand
- DDQ
- PDB Entries
- 1d3g / 1fi1 / 1gvm / 1hcx / 1qff / 1qfg / 1w52 / 2f6m / 2prh / 2prl … show 26 more
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 0.000663 mg/mL ALOGPS logP 1.34 ALOGPS logP 3.06 Chemaxon logS -5.5 ALOGPS pKa (Strongest Basic) 4.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.06 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 63.51 m3·mol-1 Chemaxon Polarizability 26.88 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 - 0.6364 Blood Brain Barrier + 0.9767 Caco-2 permeable + 0.5619 P-glycoprotein substrate Non-substrate 0.5383 P-glycoprotein inhibitor I Non-inhibitor 0.9193 P-glycoprotein inhibitor II Non-inhibitor 0.9455 Renal organic cation transporter Non-inhibitor 0.7347 CYP450 2C9 substrate Non-substrate 0.8883 CYP450 2D6 substrate Non-substrate 0.7262 CYP450 3A4 substrate Substrate 0.5343 CYP450 1A2 substrate Non-inhibitor 0.7352 CYP450 2C9 inhibitor Non-inhibitor 0.8891 CYP450 2D6 inhibitor Non-inhibitor 0.8988 CYP450 2C19 inhibitor Non-inhibitor 0.786 CYP450 3A4 inhibitor Non-inhibitor 0.8166 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9797 Ames test Non AMES toxic 0.7186 Carcinogenicity Carcinogens 0.8192 Biodegradation Ready biodegradable 0.7562 Rat acute toxicity 2.6758 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6572 hERG inhibition (predictor II) Non-inhibitor 0.518
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.9298361 predictedDarkChem Lite v0.1.0 [M-H]- 164.4931284 predictedDarkChem Lite v0.1.0 [M-H]- 151.96721 predictedDeepCCS 1.0 (2019) [M+H]+ 168.2787952 predictedDarkChem Lite v0.1.0 [M+H]+ 165.3725284 predictedDarkChem Lite v0.1.0 [M+H]+ 155.98734 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.6307284 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.99733 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Triglyceride lipase activity
- Specific Function
- Lipase with broad substrate specificity. Can hydrolyze both phospholipids and galactolipids. Acts preferentially on monoglycerides, phospholipids and galactolipids. Contributes to milk fat hydrolysis.
- Gene Name
- PNLIPRP2
- Uniprot ID
- P54317
- Uniprot Name
- Pancreatic lipase-related protein 2
- Molecular Weight
- 51946.28 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
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
- Gene Name
- fhuA
- Uniprot ID
- P06971
- Uniprot Name
- Ferrichrome-iron receptor
- Molecular Weight
- 82181.75 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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
- Ubiquinone binding
- Specific Function
- Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor.
- Gene Name
- DHODH
- Uniprot ID
- Q02127
- Uniprot Name
- Dihydroorotate dehydrogenase (quinone), mitochondrial
- Molecular Weight
- 42866.93 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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
- Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
- Pharmacological action
- Unknown
- General Function
- N-acetylmuramoyl-l-alanine amidase activity
- Specific Function
- Autolysins are involved in some important biological processes such as cell separation, cell-wall turnover, competence for genetic transformation, formation of the flagella and sporulation. Autolys...
- Gene Name
- lytA
- Uniprot ID
- P06653
- Uniprot Name
- Autolysin
- Molecular Weight
- 36544.235 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 August 01, 2020 13:44