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Identification
Name1-Hexadecanosulfonic Acid
Accession NumberDB02776  (EXPT01716)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIISK4E885P15
CAS number15015-81-3
WeightAverage: 306.504
Monoisotopic: 306.222865644
Chemical FormulaC16H34O3S
InChI KeySSILHZFTFWOUJR-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Lipase 1ProteinunknownNot AvailableYeastP20261 details
HydrolaseProteinunknownNot AvailableAlicyclobacillus acidocaldariusQ7SIG1 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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000857 mg/mLALOGPS
logP4.03ALOGPS
logP5.85ChemAxon
logS-5.5ALOGPS
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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassSulfonic acids and derivatives
Sub ClassSulfonic acids
Direct ParentSulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Sulfonic acid
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors

Targets

Kind
Protein
Organism
Yeast
Pharmacological action
unknown
General Function:
Triglyceride lipase activity
Specific Function:
Not Available
Gene Name:
LIP1
Uniprot ID:
P20261
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
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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23