Ethyl Dimethyl Ammonio Propane Sulfonate
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1tcv / 1u3c / 1u3d / 2np5 / 2v42 / 3ijc / 4irz / 5nx6 / 5nx7 / 6wh4
Clinical Trials
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
Property Value Source Water Solubility 0.254 mg/mL ALOGPS logP -1.5 ALOGPS logP -4.5 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) -0.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 57.2 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 59.08 m3·mol-1 Chemaxon Polarizability 20.47 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7903 Blood Brain Barrier + 0.9291 Caco-2 permeable - 0.572 P-glycoprotein substrate Non-substrate 0.6077 P-glycoprotein inhibitor I Non-inhibitor 0.7992 P-glycoprotein inhibitor II Non-inhibitor 0.9858 Renal organic cation transporter Non-inhibitor 0.7944 CYP450 2C9 substrate Non-substrate 0.883 CYP450 2D6 substrate Non-substrate 0.8145 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.8104 CYP450 2C9 inhibitor Non-inhibitor 0.8449 CYP450 2D6 inhibitor Non-inhibitor 0.8914 CYP450 2C19 inhibitor Non-inhibitor 0.7566 CYP450 3A4 inhibitor Non-inhibitor 0.9645 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9473 Ames test Non AMES toxic 0.5169 Carcinogenicity Carcinogens 0.8364 Biodegradation Ready biodegradable 0.9727 Rat acute toxicity 2.7317 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.8049 hERG inhibition (predictor II) Non-inhibitor 0.627
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0079-9200000000-ed7390f9d09108cfe474 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.16823 predictedDeepCCS 1.0 (2019) [M+H]+ 136.16603 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.62093 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44