1-Hexadecanosulfonic Acid
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Identification
- Generic Name
- 1-Hexadecanosulfonic Acid
- DrugBank Accession Number
- DB02776
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 306.504
Monoisotopic: 306.222865644 - Chemical Formula
- C16H34O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULipase 1 Not Available Yeast UHydrolase Not Available Alicyclobacillus 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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
- 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
- alkanesulfonic acid (CHEBI:43043)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 84694Z0M9P
- CAS number
- 15015-81-3
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 14253
- PubChem Substance
- 46504870
- ChemSpider
- 13615
- ChEBI
- 43043
- ChEMBL
- CHEMBL1208309
- ZINC
- ZINC000006845885
- PDBe Ligand
- HDS
- PDB Entries
- 1exw / 1lic / 1lpo / 1lpp / 1qd6 / 1qz3
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 0.000857 mg/mL ALOGPS logP 4.03 ALOGPS logP 5.85 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) -0.59 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 85.74 m3·mol-1 Chemaxon Polarizability 38.82 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9801 Blood Brain Barrier + 0.9494 Caco-2 permeable - 0.5909 P-glycoprotein substrate Non-substrate 0.7156 P-glycoprotein inhibitor I Non-inhibitor 0.8304 P-glycoprotein inhibitor II Non-inhibitor 0.9839 Renal organic cation transporter Non-inhibitor 0.9261 CYP450 2C9 substrate Non-substrate 0.8056 CYP450 2D6 substrate Non-substrate 0.8315 CYP450 3A4 substrate Non-substrate 0.6035 CYP450 1A2 substrate Non-inhibitor 0.8612 CYP450 2C9 inhibitor Non-inhibitor 0.882 CYP450 2D6 inhibitor Non-inhibitor 0.9096 CYP450 2C19 inhibitor Non-inhibitor 0.855 CYP450 3A4 inhibitor Non-inhibitor 0.982 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9563 Ames test Non AMES toxic 0.8788 Carcinogenicity Carcinogens 0.711 Biodegradation Ready biodegradable 0.7562 Rat acute toxicity 2.2231 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5699 hERG inhibition (predictor II) Non-inhibitor 0.7458
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-009y-7960000000-8a60f74813e2a1f9de44 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-8619000000-fdbe758d4514ea874c61 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-0414b501ca927eab9faa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-8910000000-8e2aadd5d8fb6399524a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-4d883c844df2ae1bc055 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-5047c11d68e4fe4f7d35 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5c-9100000000-5cdcf2a203b99e42724a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.0107 predictedDeepCCS 1.0 (2019) [M+H]+ 179.03035 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.1892 predictedDeepCCS 1.0 (2019)
Targets
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Carriers
1. DetailsFatty acid-binding protein, adipocyte
- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52