Bunamiodyl
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Identification
- Generic Name
- Bunamiodyl
- DrugBank Accession Number
- DB04814
- Background
Withdrawn from the Canadian, US, and UK markets in 1963 due to nephropathy.
- Type
- Small Molecule
- Groups
- Withdrawn
- Structure
- Weight
- Average: 639.0059
Monoisotopic: 638.826423643 - Chemical Formula
- C15H16I3NO3
- Synonyms
- 2-(3-Butyramido-3,4,6-triiodophenylmethylene)butyric acid
- Bunamiodilo
- Bunamiodyl
- Bunamiodylum
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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- International/Other Brands
- Bunamijodylum / Buniodyl
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Cinnamic acids
- Direct Parent
- Cinnamic acids
- Alternative Parents
- Anilides / N-arylamides / Iodobenzenes / Fatty amides / Aryl iodides / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organoiodides show 3 more
- Substituents
- Anilide / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Cinnamic acid show 17 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- IX9VVF69JR
- CAS number
- 1233-53-0
- InChI Key
- CWRBDUIQDIHWJZ-SOFGYWHQSA-N
- InChI
- InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+
- IUPAC Name
- (2E)-2-[(3-butanamido-2,4,6-triiodophenyl)methylidene]butanoic acid
- SMILES
- CCCC(=O)NC1=C(I)C=C(I)C(\C=C(/CC)C(O)=O)=C1I
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6436657
- PubChem Substance
- 46504825
- ChemSpider
- 4941281
- ChEBI
- 135861
- ChEMBL
- CHEMBL2110636
- ZINC
- ZINC000004215131
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 0.0023 mg/mL ALOGPS logP 4.1 ALOGPS logP 6.15 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 2.18 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 116.2 m3·mol-1 Chemaxon Polarizability 43.5 Å3 Chemaxon Number of Rings 1 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 + 0.9091 Blood Brain Barrier + 0.853 Caco-2 permeable + 0.5295 P-glycoprotein substrate Non-substrate 0.5625 P-glycoprotein inhibitor I Non-inhibitor 0.798 P-glycoprotein inhibitor II Non-inhibitor 0.978 Renal organic cation transporter Non-inhibitor 0.9513 CYP450 2C9 substrate Non-substrate 0.8522 CYP450 2D6 substrate Non-substrate 0.8424 CYP450 3A4 substrate Substrate 0.5205 CYP450 1A2 substrate Non-inhibitor 0.6493 CYP450 2C9 inhibitor Non-inhibitor 0.6529 CYP450 2D6 inhibitor Non-inhibitor 0.8545 CYP450 2C19 inhibitor Non-inhibitor 0.6789 CYP450 3A4 inhibitor Non-inhibitor 0.8903 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7281 Ames test Non AMES toxic 0.7757 Carcinogenicity Non-carcinogens 0.8419 Biodegradation Not ready biodegradable 0.9034 Rat acute toxicity 2.2704 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9691 hERG inhibition (predictor II) Non-inhibitor 0.8973
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.33311 predictedDeepCCS 1.0 (2019) [M+H]+ 202.89024 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.7053 predictedDeepCCS 1.0 (2019)
Drug created at September 11, 2007 20:05 / Updated at February 21, 2021 18:51