NAV

Decylsulfonic acid

Identification

Generic Name
Decylsulfonic acid
DrugBank Accession Number
DB06893
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 222.345
Monoisotopic: 222.12896526
Chemical Formula
C10H22O3S
Synonyms
  • Decane-1-sulfonic acid
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USDS hydrolase SdsA1Not AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
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
Sulfonyls / Alkanesulfonic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkanesulfonic acid / Hydrocarbon derivative / 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
VUY16B7Z2D
CAS number
20283-21-0
InChI Key
KVGOXGQSTGQXDD-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)
IUPAC Name
decane-1-sulfonic acid
SMILES
CCCCCCCCCCS(O)(=O)=O

References

General References
Not Available
PubChem Compound
49957
PubChem Substance
99443364
ChemSpider
45314
ChEMBL
CHEMBL1208302
ZINC
ZINC000001843748
PDBe Ligand
1DB
PDB Entries
2cfu

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 Solubility0.0727 mg/mLALOGPS
logP1.6ALOGPS
logP3.18Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-0.59Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity58.13 m3·mol-1Chemaxon
Polarizability26 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9801
Blood Brain Barrier+0.9494
Caco-2 permeable-0.5909
P-glycoprotein substrateNon-substrate0.7156
P-glycoprotein inhibitor INon-inhibitor0.8304
P-glycoprotein inhibitor IINon-inhibitor0.9839
Renal organic cation transporterNon-inhibitor0.9261
CYP450 2C9 substrateNon-substrate0.8056
CYP450 2D6 substrateNon-substrate0.8315
CYP450 3A4 substrateNon-substrate0.6035
CYP450 1A2 substrateNon-inhibitor0.8612
CYP450 2C9 inhibitorNon-inhibitor0.882
CYP450 2D6 inhibitorNon-inhibitor0.9096
CYP450 2C19 inhibitorNon-inhibitor0.855
CYP450 3A4 inhibitorNon-inhibitor0.982
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9563
Ames testNon AMES toxic0.8788
CarcinogenicityCarcinogens 0.711
BiodegradationReady biodegradable0.7562
Rat acute toxicity2.2231 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5699
hERG inhibition (predictor II)Non-inhibitor0.7458
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-MSsplash10-001u-9400000000-1fc2ef54a2a8d56279a5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-06di-9200000000-e605bff6127c48b5b9db
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-8f0054cf5ae017f4316c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-9000000000-a78dfb4d6032623d854e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-981d2fce9dbcfb93b187
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-a78e0b89c986d3e1e56b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-94af163342b3c899486b
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]-165.6985614
predicted
DarkChem Lite v0.1.0
[M-H]-149.89119
predicted
DeepCCS 1.0 (2019)
[M+H]+153.9161
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.96954
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. SDS hydrolase SdsA1
Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
sdsA1
Uniprot ID
Q9I5I9
Uniprot Name
SDS hydrolase SdsA1
Molecular Weight
72591.565 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]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52