NAV

Trepibutone

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
3D
Similar Structures
Weight
Average: 310.346
Monoisotopic: 310.141638428
Chemical Formula
C16H22O6
Synonyms
  • Trepibutone
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
ChemSpider
5335
RxNav
44532
ChEBI
32255
ChEMBL
CHEMBL1725880
ZINC
ZINC000000002208
Wikipedia
Trepibutone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.103 mg/mLALOGPS
logP2.52ALOGPS
logP1.95Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.45Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area82.06 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity80.99 m3·mol-1Chemaxon
Polarizability33.19 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0094000000-405980c22bd035733016
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kfx-0092000000-551587b0a23aa18f1de4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xu-1091000000-1739b669461d091a1016
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0190000000-12ce199ea02688deed73
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1190000000-7bb053146592f6fa4700
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0h5o-2690000000-ec2a9c6666ae7a3f20de
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.0009143
predicted
DarkChem Lite v0.1.0
[M-H]-168.92848
predicted
DeepCCS 1.0 (2019)
[M+H]+194.8474143
predicted
DarkChem Lite v0.1.0
[M+H]+171.28648
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.6852143
predicted
DarkChem Lite v0.1.0
[M+Na]+177.37962
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:39 / Updated at February 21, 2021 18:54