Identification
- Generic Name
- UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE
- DrugBank Accession Number
- DB07646
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE (DB07646)
- Weight
- Average: 215.3755
Monoisotopic: 215.224914555 - Chemical Formula
- C13H29NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith 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 on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULight-harvesting protein B-800/850 beta 1 chain Not Available Rhodospirillum molischianum ULight-harvesting protein B-800/850 alpha chain Not Available Rhodospirillum molischianum UDihydroorotate dehydrogenase (quinone), mitochondrial 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/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
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OZHBUVQCJMARBN-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3
- IUPAC Name
- N,N-dimethylundecanamine oxide
- SMILES
- CCCCCCCCCCC[N+](C)(C)[O-]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4112111
- PubChem Substance
- 99444117
- ChemSpider
- 3325740
- ZINC
- ZINC000002516963
- PDBe Ligand
- DET
- PDB Entries
- 1lgh / 3kvj / 3kvk / 3kvl / 3kvm / 4jgd / 4jtu / 6q53 / 6vnd
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 0.000284 mg/mL ALOGPS logP 1.78 ALOGPS logP 3.5 Chemaxon logS -5.9 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 10 Chemaxon Refractivity 68.11 m3·mol-1 Chemaxon Polarizability 29.01 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
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
Targets
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- Kind
- Protein
- Organism
- Rhodospirillum molischianum
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Antenna complexes are light-harvesting systems, which transfer the excitation energy to the reaction centers.
- Gene Name
- B1
- Uniprot ID
- P95673
- Uniprot Name
- Light-harvesting protein B-800/850 beta 1 chain
- Molecular Weight
- 5247.055 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
- Rhodospirillum molischianum
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Antenna complexes are light-harvesting systems, which transfer the excitation energy to the reaction centers.
- Gene Name
- A1
- Uniprot ID
- P97253
- Uniprot Name
- Light-harvesting protein B-800/850 alpha chain
- Molecular Weight
- 6071.15 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
- 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
- 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