Identification
NameDODECANESULFONATE ION
Accession NumberDB07681
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 249.39
Monoisotopic: 249.152440356
Chemical FormulaC12H25O3S
InChI KeyLDMOEFOXLIZJOW-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
CholinesteraseProteinunknownNot AvailableHumanP06276 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0145 mg/mLALOGPS
logP4.3ALOGPS
logP4.07ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-0.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity66.22 m3·mol-1ChemAxon
Polarizability29.94 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.974
Blood Brain Barrier+0.9659
Caco-2 permeable-0.5901
P-glycoprotein substrateNon-substrate0.7827
P-glycoprotein inhibitor INon-inhibitor0.8271
P-glycoprotein inhibitor IINon-inhibitor0.977
Renal organic cation transporterNon-inhibitor0.9107
CYP450 2C9 substrateNon-substrate0.8471
CYP450 2D6 substrateNon-substrate0.8411
CYP450 3A4 substrateNon-substrate0.5988
CYP450 1A2 substrateNon-inhibitor0.8177
CYP450 2C9 inhibitorNon-inhibitor0.8471
CYP450 2D6 inhibitorNon-inhibitor0.9058
CYP450 2C19 inhibitorNon-inhibitor0.79
CYP450 3A4 inhibitorNon-inhibitor0.9886
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9271
Ames testNon AMES toxic0.6356
CarcinogenicityCarcinogens 0.7573
BiodegradationReady biodegradable0.9638
Rat acute toxicity2.4154 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5715
hERG inhibition (predictor II)Non-inhibitor0.7907
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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).
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassOrganic sulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative ParentsSulfonyls / Alkanesulfonic acids / Organic oxides / Hydrocarbon derivatives / Organic anions
SubstituentsAlkanesulfonic acid / Sulfonyl / Organosulfonic acid / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organosulfur compound / Organic anion / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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
  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. [PubMed:10592235 ]
Drug created on September 15, 2010 15:24 / Updated on June 11, 2017 21:10