N-DODECYL-N,N-DIMETHYLGLYCINATE

Identification

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Name
N-DODECYL-N,N-DIMETHYLGLYCINATE
Accession Number
DB07631
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Y4P927Q133
CAS number
Not Available
Weight
Average: 271.4387
Monoisotopic: 271.251129305
Chemical Formula
C16H33NO2
InChI Key
DVEKCXOJTLDBFE-UHFFFAOYSA-N
InChI
InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3
IUPAC Name
2-(dodecyldimethylazaniumyl)acetate
SMILES
CCCCCCCCCCCC[N+](C)(C)CC([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAppA proteinNot AvailableRhodobacter sphaeroides
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
4292413
PubChem Substance
99444102
ChemSpider
3498622
ChEMBL
CHEMBL1232088
HET
D9G
PDB Entries
1yrx / 4mhu

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 Solubility4.03e-05 mg/mLALOGPS
logP1.17ALOGPS
logP0.39ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)2.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity103.5 m3·mol-1ChemAxon
Polarizability34.96 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8586
Blood Brain Barrier+0.9216
Caco-2 permeable+0.6851
P-glycoprotein substrateNon-substrate0.506
P-glycoprotein inhibitor INon-inhibitor0.976
P-glycoprotein inhibitor IINon-inhibitor0.9448
Renal organic cation transporterNon-inhibitor0.768
CYP450 2C9 substrateNon-substrate0.8539
CYP450 2D6 substrateNon-substrate0.7955
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8585
CYP450 2C9 inhibitorNon-inhibitor0.9645
CYP450 2D6 inhibitorNon-inhibitor0.8678
CYP450 2C19 inhibitorNon-inhibitor0.9383
CYP450 3A4 inhibitorNon-inhibitor0.961
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9853
Ames testNon AMES toxic0.9357
CarcinogenicityCarcinogens 0.671
BiodegradationReady biodegradable0.7992
Rat acute toxicity2.4886 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8283
hERG inhibition (predictor II)Non-inhibitor0.7546
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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Tetraalkylammonium salts / Carboxylic acid salts / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Amines
Substituents
Alpha-amino acid / Quaternary ammonium salt / Tetraalkylammonium salt / Carboxylic acid salt / Monocarboxylic acid or derivatives / Carboxylic acid / Organopnictogen compound / Hydrocarbon derivative / Organic salt / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
General Function
Fad binding
Specific Function
Not Available
Gene Name
appA
Uniprot ID
Q53119
Uniprot Name
AppA protein
Molecular Weight
48747.305 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 September 02, 2019 18:39