Trepibutone
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Trepibutone
- DrugBank Accession Number
- DB13311
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 310.346
Monoisotopic: 310.141638428 - Chemical Formula
- C16H22O6
- Synonyms
- Trepibutone
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
- A03AX09 — Trepibutone
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Butyrophenones / Phenoxy compounds / Phenol ethers / Gamma-keto acids and derivatives / Benzoyl derivatives / Aryl alkyl ketones / Alkyl aryl ethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides show 1 more
- Substituents
- Alkyl aryl ether / Alkyl-phenylketone / Aromatic homomonocyclic compound / Aryl alkyl ketone / Benzenoid / Benzoyl / Butyrophenone / Carboxylic acid / Carboxylic acid derivative / Ether show 8 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- H1187LU49Q
- CAS number
- 41826-92-0
- InChI Key
- YPTFHLJNWSJXKG-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
- IUPAC Name
- 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid
- SMILES
- CCOC1=CC(OCC)=C(OCC)C=C1C(=O)CCC(O)=O
References
- General References
- Not Available
- External Links
- ChemSpider
- 5335
- 44532
- ChEBI
- 32255
- ChEMBL
- CHEMBL1725880
- ZINC
- ZINC000000002208
- Wikipedia
- Trepibutone
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 0.103 mg/mL ALOGPS logP 2.52 ALOGPS logP 1.95 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 3.45 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.06 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 80.99 m3·mol-1 Chemaxon Polarizability 33.19 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-0094000000-405980c22bd035733016 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0kfx-0092000000-551587b0a23aa18f1de4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03xu-1091000000-1739b669461d091a1016 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0190000000-12ce199ea02688deed73 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1190000000-7bb053146592f6fa4700 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0h5o-2690000000-ec2a9c6666ae7a3f20de 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]- 195.0009143 predictedDarkChem Lite v0.1.0 [M-H]- 168.92848 predictedDeepCCS 1.0 (2019) [M+H]+ 194.8474143 predictedDarkChem Lite v0.1.0 [M+H]+ 171.28648 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.6852143 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.37962 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:39 / Updated at February 21, 2021 18:54