UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE

Identification

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Name
UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE
Accession Number
DB07646
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 215.3755
Monoisotopic: 215.224914555
Chemical Formula
C13H29NO
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-]

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULight-harvesting protein B-800/850 beta 1 chainNot AvailableRhodospirillum molischianum
ULight-harvesting protein B-800/850 alpha chainNot AvailableRhodospirillum molischianum
UDihydroorotate dehydrogenase (quinone), mitochondrialNot 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4112111
PubChem Substance
99444117
ChemSpider
3325740
HET
DET
PDB Entries
1lgh / 3kvj / 3kvk / 3kvl / 3kvm / 4jgd / 4jtu

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 Solubility0.000284 mg/mLALOGPS
logP1.78ALOGPS
logP3.5ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)4.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.88 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity68.11 m3·mol-1ChemAxon
Polarizability28.95 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

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
Not Available

Targets

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
  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]
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
  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]
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. 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 September 15, 2010 15:24 / Updated on June 04, 2019 06:44