NAV

Lauryldimethylbetaine

Identification

Generic Name
Lauryldimethylbetaine
DrugBank Accession Number
DB07631
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 271.4387
Monoisotopic: 271.251129305
Chemical Formula
C16H33NO2
Synonyms
  • Dodecylbetaine
  • Lauryl dimethyl glycine
  • Lauryl-N-betaine
  • Laurylbetain
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Alpha-amino acid / Amine / Carbonyl group / Carboxylic acid / Carboxylic acid salt / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Y4P927Q133
CAS number
683-10-3
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

References

General References
Not Available
PubChem Compound
4292413
PubChem Substance
99444102
ChemSpider
3498622
ChEMBL
CHEMBL1232088
PDBe Ligand
D9G
PDB Entries
1yrx / 4mhu

Clinical Trials

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PhaseStatusPurposeConditionsCount

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)3.62Chemaxon
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-MSsplash10-004i-7920000000-c3d72985e2dac7b10eda
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-166.81068
predicted
DeepCCS 1.0 (2019)
[M+H]+170.51466
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.32973
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. AppA protein
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. [Article]

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52