Capric dimethyl amine oxide

Identification

Name
Capric dimethyl amine oxide
Accession Number
DB02613  (EXPT01149)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
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
Categories
Not Available
UNII
G387VUT5EZ
CAS number
2605-79-0
Weight
Average: 201.3489
Monoisotopic: 201.209264491
Chemical Formula
C12H27NO
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-]

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFerrichrome-iron receptorNot AvailableEscherichia coli (strain K12)
UDihydroorotate dehydrogenase (quinone), mitochondrialNot AvailableHumans
UAutolysinNot AvailableStreptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UPancreatic lipase-related protein 2Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
62452
PubChem Substance
46506953
ChemSpider
56233
RxNav
1494854
ChEBI
41899
ChEMBL
CHEMBL1232157
ZINC
ZINC000001849937
PDBe Ligand
DDQ
PDB Entries
1d3g / 1fi1 / 1gvm / 1hcx / 1qff / 1qfg / 1w52 / 2f6m / 2prh / 2prl
show 12 more

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.000663 mg/mLALOGPS
logP1.34ALOGPS
logP3.06ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)4.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.06 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity63.51 m3·mol-1ChemAxon
Polarizability26.88 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6364
Blood Brain Barrier+0.9767
Caco-2 permeable+0.5619
P-glycoprotein substrateNon-substrate0.5383
P-glycoprotein inhibitor INon-inhibitor0.9193
P-glycoprotein inhibitor IINon-inhibitor0.9455
Renal organic cation transporterNon-inhibitor0.7347
CYP450 2C9 substrateNon-substrate0.8883
CYP450 2D6 substrateNon-substrate0.7262
CYP450 3A4 substrateSubstrate0.5343
CYP450 1A2 substrateNon-inhibitor0.7352
CYP450 2C9 inhibitorNon-inhibitor0.8891
CYP450 2D6 inhibitorNon-inhibitor0.8988
CYP450 2C19 inhibitorNon-inhibitor0.786
CYP450 3A4 inhibitorNon-inhibitor0.8166
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9797
Ames testNon AMES toxic0.7186
CarcinogenicityCarcinogens 0.8192
BiodegradationReady biodegradable0.7562
Rat acute toxicity2.6758 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6572
hERG inhibition (predictor II)Non-inhibitor0.518
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-1910000000-8ac182cdc2a35d4899fc
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-89b3a60fb5bb3cef1f21
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-7bdf62495bc1b989677d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-3090000000-754c30a1b370b8f733b8
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9110000000-567877163765d2fe1b8d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-4f7fc9e9dd1b49ea2136
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-9557dd4b7aadbfd29d57
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-89b3a60fb5bb3cef1f21
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-30c9863246ecd904d2e4
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-3090000000-70bcd2ff0948591760c8
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9010000000-7461295f01345d9f2baf
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-80b3bd61cc0d3750f3a7
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-0b195deb51627050b162
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-001i-1900000000-1fbddb2d21089eaf102a

Taxonomy

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
Long-chain alkyl amine oxide / Trialkyl amine oxide / Trisubstituted n-oxide / N-oxide / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
N-oxide (CHEBI:41899)

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]
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
  1. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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