NAV

N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate

Identification

Generic Name
N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate
DrugBank Accession Number
DB02643
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 336.554
Monoisotopic: 336.257239777
Chemical Formula
C17H38NO3S
Synonyms
Not Available
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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
UInsulin-like growth factor INot AvailableHumans
UAmine oxidase [flavin-containing] BNot AvailableHumans
UPenton proteinNot AvailableHAdV-2
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 organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic sulfonic acids and derivatives
Sub Class
Organosulfonic acids and derivatives
Direct Parent
Organosulfonic acids
Alternative Parents
Tetraalkylammonium salts / Sulfonyls / Alkanesulfonic acids / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Amines / Organic cations
Substituents
Aliphatic acyclic compound / Alkanesulfonic acid / Amine / Hydrocarbon derivative / Organic cation / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic salt / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
R6P3KW3E8U
CAS number
Not Available
InChI Key
IZWSFJTYBVKZNK-UHFFFAOYSA-O
InChI
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
IUPAC Name
dodecyldimethyl(3-sulfopropyl)azanium
SMILES
CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O

References

General References
Not Available
PubChem Compound
84704
PubChem Substance
46505495
ChemSpider
76414
ZINC
ZINC000014880434
PDBe Ligand
C15
PDB Entries
1gzr / 1gzy / 1gzz / 1h02 / 1x9p / 1x9t / 2vz2 / 2xcg / 2xfn / 2xfp …
show 18 more

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 Solubility0.000189 mg/mLALOGPS
logP0.35ALOGPS
logP-0.011Chemaxon
logS-6.3ALOGPS
pKa (Strongest Acidic)-0.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity106.14 m3·mol-1Chemaxon
Polarizability41.89 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9689
Blood Brain Barrier+0.8857
Caco-2 permeable-0.5863
P-glycoprotein substrateNon-substrate0.5304
P-glycoprotein inhibitor INon-inhibitor0.8405
P-glycoprotein inhibitor IINon-inhibitor0.9826
Renal organic cation transporterNon-inhibitor0.8548
CYP450 2C9 substrateNon-substrate0.8505
CYP450 2D6 substrateNon-substrate0.8052
CYP450 3A4 substrateNon-substrate0.5149
CYP450 1A2 substrateNon-inhibitor0.8291
CYP450 2C9 inhibitorNon-inhibitor0.847
CYP450 2D6 inhibitorNon-inhibitor0.8874
CYP450 2C19 inhibitorNon-inhibitor0.7852
CYP450 3A4 inhibitorNon-inhibitor0.9604
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9658
Ames testNon AMES toxic0.6368
CarcinogenicityCarcinogens 0.7586
BiodegradationReady biodegradable0.9271
Rat acute toxicity2.5833 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7352
hERG inhibition (predictor II)Non-inhibitor0.5525
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-MSsplash10-0udr-9530000000-71c3994f0a842e38b53e
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]-186.33194
predicted
DeepCCS 1.0 (2019)
[M+H]+188.72481
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.85468
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Insulin-like growth factor I
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Integrin binding
Specific Function
The insulin-like growth factors, isolated from plasma, are structurally and functionally related to insulin but have a much higher growth-promoting activity. May be a physiological regulator of [1-...
Gene Name
IGF1
Uniprot ID
P05019
Uniprot Name
Insulin-like growth factor I
Molecular Weight
21841.02 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]
Details2. Amine oxidase [flavin-containing] B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Primary amine oxidase activity
Specific Function
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
Gene Name
MAOB
Uniprot ID
P27338
Uniprot Name
Amine oxidase [flavin-containing] B
Molecular Weight
58762.475 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]
Details3. Penton protein
Kind
Protein
Organism
HAdV-2
Pharmacological action
Unknown
General Function
Structural molecule activity
Specific Function
Major capsid protein that self-associates to form penton base pentamers, each in the shape of a pentagon, situated at the 12 vertices of the pseudo T=25 capsid. Involved in virus secondary attachme...
Gene Name
Not Available
Uniprot ID
P03276
Uniprot Name
Penton protein
Molecular Weight
63254.24 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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44