Ethyl Dimethyl Ammonio Propane Sulfonate

Identification

Generic Name
Ethyl Dimethyl Ammonio Propane Sulfonate
DrugBank Accession Number
DB02618
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 195.28
Monoisotopic: 195.092914105
Chemical Formula
C7H17NO3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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

Categories

Drug Categories
Not Available
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
Substituents
Aliphatic acyclic compound / Alkanesulfonic acid / Amine / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic salt / Organonitrogen compound / Organopnictogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NNCRHRDBFDCWPA-UHFFFAOYSA-N
InChI
InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
IUPAC Name
3-(ethyldimethylazaniumyl)propane-1-sulfonate
SMILES
CC[N+](C)(C)CCCS([O-])(=O)=O

References

General References
Not Available
PubChem Compound
5221296
PubChem Substance
46505315
ChemSpider
4391665
BindingDB
50007995
ChEMBL
CHEMBL1234674
PDBe Ligand
NDS
PDB Entries
1tcv / 1u3c / 1u3d / 2np5 / 2v42 / 3ijc / 4irz / 5nx6 / 5nx7 / 6wh4

Clinical Trials

Clinical Trials
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 Solubility0.254 mg/mLALOGPS
logP-1.5ALOGPS
logP-4.5Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)-0.87Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area57.2 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity59.08 m3·mol-1Chemaxon
Polarizability20.47 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7903
Blood Brain Barrier+0.9291
Caco-2 permeable-0.572
P-glycoprotein substrateNon-substrate0.6077
P-glycoprotein inhibitor INon-inhibitor0.7992
P-glycoprotein inhibitor IINon-inhibitor0.9858
Renal organic cation transporterNon-inhibitor0.7944
CYP450 2C9 substrateNon-substrate0.883
CYP450 2D6 substrateNon-substrate0.8145
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8104
CYP450 2C9 inhibitorNon-inhibitor0.8449
CYP450 2D6 inhibitorNon-inhibitor0.8914
CYP450 2C19 inhibitorNon-inhibitor0.7566
CYP450 3A4 inhibitorNon-inhibitor0.9645
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9473
Ames testNon AMES toxic0.5169
CarcinogenicityCarcinogens 0.8364
BiodegradationReady biodegradable0.9727
Rat acute toxicity2.7317 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8049
hERG inhibition (predictor II)Non-inhibitor0.627
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-MSsplash10-0079-9200000000-ed7390f9d09108cfe474
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]-133.16823
predicted
DeepCCS 1.0 (2019)
[M+H]+136.16603
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.62093
predicted
DeepCCS 1.0 (2019)

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