1-Hexadecanosulfonic Acid

Identification

Name
1-Hexadecanosulfonic Acid
Accession Number
DB02776  (EXPT01716)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
84694Z0M9P
CAS number
15015-81-3
Weight
Average: 306.504
Monoisotopic: 306.222865644
Chemical Formula
C16H34O3S
InChI Key
SSILHZFTFWOUJR-UHFFFAOYSA-N
InChI
InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)
IUPAC Name
hexadecane-1-sulfonic acid
SMILES
CCCCCCCCCCCCCCCCS(O)(=O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULipase 1Not AvailableYeast
UHydrolaseNot AvailableAlicyclobacillus acidocaldarius
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
14253
PubChem Substance
46504870
ChemSpider
13615
ChEBI
43043
ChEMBL
CHEMBL1208309
HET
HDS
PDB Entries
1exw / 1lic / 1lpo / 1lpp / 1qd6 / 1qz3

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.000857 mg/mLALOGPS
logP4.03ALOGPS
logP5.85ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)-0.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity85.74 m3·mol-1ChemAxon
Polarizability38.82 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alkanesulfonic acid / Sulfonyl / Organosulfonic acid / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organosulfur compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
alkanesulfonic acid (CHEBI:43043)

Targets

Kind
Protein
Organism
Yeast
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Not Available
Gene Name
LIP1
Uniprot ID
P20261
Uniprot Name
Lipase 1
Molecular Weight
58549.5 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Kind
Protein
Organism
Alicyclobacillus acidocaldarius
Pharmacological action
Unknown
General Function
Hydrolase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q7SIG1
Uniprot Name
Hydrolase
Molecular Weight
34302.735 Da

Carriers

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transporter activity
Specific Function
Lipid transport protein in adipocytes. Binds both long chain fatty acids and retinoic acid. Delivers long-chain fatty acids and retinoic acid to their cognate receptors in the nucleus (By similarity).
Gene Name
FABP4
Uniprot ID
P15090
Uniprot Name
Fatty acid-binding protein, adipocyte
Molecular Weight
14718.815 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:02