Dibunate
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Dibunate
- DrugBank Accession Number
- DB13796
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 320.45
Monoisotopic: 320.144615807 - Chemical Formula
- C18H24O3S
- Synonyms
- Dibunate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- ATC Codes
- R05DB16 — Dibunate
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalene sulfonic acids and derivatives
- Direct Parent
- 1-naphthalene sulfonates
- Alternative Parents
- 1-naphthalene sulfonic acids and derivatives / Arylsulfonic acids and derivatives / Sulfonyls / Organosulfonic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-naphthalene sulfonate / 1-naphthalene sulfonic acid or derivatives / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives / Organosulfonic acid / Organosulfonic acid or derivatives
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZXY319VL5S
- CAS number
- 14992-58-6
- InChI Key
- WBEBQCINXJDZCX-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)
- IUPAC Name
- 2,6-di-tert-butylnaphthalene-1-sulfonic acid
- SMILES
- CC(C)(C)C1=CC=C2C(C=CC(=C2S(O)(=O)=O)C(C)(C)C)=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 76450
- 402565
- ChEBI
- 31479
- ChEMBL
- CHEMBL1865134
- ZINC
- ZINC000004214320
- Wikipedia
- Dibunate
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00106 mg/mL ALOGPS logP 2.48 ALOGPS logP 5.23 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) -1.2 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 3 Chemaxon Refractivity 90.46 m3·mol-1 Chemaxon Polarizability 35.7 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0bt9-3193000000-c724db755e0dfed709fa Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1029000000-cd9cccf441676cf836b0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-ca235d01f788ebc2768b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-428fc67bd8d94daca352 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-008l-3793000000-7d4cc67ecf5226352ab5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0190000000-99a0a9c33cf497549585 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05al-2950000000-34e5132144323f901678 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]- 187.7782574 predictedDarkChem Lite v0.1.0 [M-H]- 181.85602 predictedDeepCCS 1.0 (2019) [M+H]+ 184.214 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.67075 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:48 / Updated at February 21, 2021 18:54