Identification
- Generic Name
- DODECANESULFONATE ION
- DrugBank Accession Number
- DB07681
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for DODECANESULFONATE ION (DB07681)
- Weight
- Average: 249.39
Monoisotopic: 249.152440356 - Chemical Formula
- C12H25O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCholinesterase Not Available Humans - 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.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
- Sulfonyls / Alkanesulfonic acids / Organic oxides / Hydrocarbon derivatives / Organic anions
- Substituents
- Aliphatic acyclic compound / Alkanesulfonic acid / Hydrocarbon derivative / Organic anion / Organic oxide / Organic oxygen compound / Organosulfonic acid / Organosulfur compound / Sulfonyl
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LDMOEFOXLIZJOW-UHFFFAOYSA-M
- InChI
- InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
- IUPAC Name
- dodecane-1-sulfonate
- SMILES
- CCCCCCCCCCCCS([O-])(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1lpn
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 0.0145 mg/mL ALOGPS logP 4.3 ALOGPS logP 4.07 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) -0.59 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 57.2 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 66.22 m3·mol-1 Chemaxon Polarizability 29.94 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.974 Blood Brain Barrier + 0.9659 Caco-2 permeable - 0.5901 P-glycoprotein substrate Non-substrate 0.7827 P-glycoprotein inhibitor I Non-inhibitor 0.8271 P-glycoprotein inhibitor II Non-inhibitor 0.977 Renal organic cation transporter Non-inhibitor 0.9107 CYP450 2C9 substrate Non-substrate 0.8471 CYP450 2D6 substrate Non-substrate 0.8411 CYP450 3A4 substrate Non-substrate 0.5988 CYP450 1A2 substrate Non-inhibitor 0.8177 CYP450 2C9 inhibitor Non-inhibitor 0.8471 CYP450 2D6 inhibitor Non-inhibitor 0.9058 CYP450 2C19 inhibitor Non-inhibitor 0.79 CYP450 3A4 inhibitor Non-inhibitor 0.9886 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9271 Ames test Non AMES toxic 0.6356 Carcinogenicity Carcinogens 0.7573 Biodegradation Ready biodegradable 0.9638 Rat acute toxicity 2.4154 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5715 hERG inhibition (predictor II) Non-inhibitor 0.7907
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
- Gene Name
- BCHE
- Uniprot ID
- P06276
- Uniprot Name
- Cholinesterase
- Molecular Weight
- 68417.575 Da
References
- 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