Isobromindione
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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
- Isobromindione
- DrugBank Accession Number
- DB13545
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 301.139
Monoisotopic: 299.978593 - Chemical Formula
- C15H9BrO2
- Synonyms
- Isobromindione
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.
Drug Interaction Integrate drug-drug
interactions in your softwareBendroflumethiazide The therapeutic efficacy of Isobromindione can be decreased when used in combination with Bendroflumethiazide. Benzthiazide The therapeutic efficacy of Isobromindione can be decreased when used in combination with Benzthiazide. Chlorothiazide The therapeutic efficacy of Isobromindione can be decreased when used in combination with Chlorothiazide. Cyclopenthiazide The therapeutic efficacy of Isobromindione can be decreased when used in combination with Cyclopenthiazide. Cyclothiazide The therapeutic efficacy of Isobromindione can be decreased when used in combination with Cyclothiazide. - Food Interactions
- Not Available
Categories
- ATC Codes
- M04AB04 — Isobromindione
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Indanes
- Sub Class
- Indanones
- Direct Parent
- Indanediones
- Alternative Parents
- Aryl alkyl ketones / Beta-diketones / Benzene and substituted derivatives / Aryl bromides / Organobromides / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound / 1,3-diketone / Aromatic homopolycyclic compound / Aryl alkyl ketone / Aryl bromide / Aryl halide / Aryl ketone / Hydrocarbon derivative / Indanedione / Ketone
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- J1J87P409K
- CAS number
- 1470-35-5
- InChI Key
- QFLZIWVSQDZLNW-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H
- IUPAC Name
- 5-bromo-2-phenyl-2,3-dihydro-1H-indene-1,3-dione
- SMILES
- BrC1=CC=C2C(=O)C(C(=O)C2=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 62176
- ChEBI
- 135275
- ChEMBL
- CHEMBL2104325
- Wikipedia
- Isobromindione
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 0.00722 mg/mL ALOGPS logP 3.69 ALOGPS logP 3.65 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 4.55 Chemaxon pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 72.86 m3·mol-1 Chemaxon Polarizability 26.9 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes 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 splash10-00l6-7931000000-b965caa39e957c2a4a84 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-3e934bdfd66c89f9e6eb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-ada3cb25ae7a01460acb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1009000000-fc17b8b0ba50b0ca9894 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-bfd93a99f2bb67ac9473 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000x-9700000000-628819a93925a6155960 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-015a-2390000000-14ae4b6bbcae9ef57e03 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]- 152.56148 predictedDeepCCS 1.0 (2019) [M+H]+ 154.95703 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.86957 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:44 / Updated at February 21, 2021 18:54