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Guacetisal

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Guacetisal
DrugBank Accession Number
DB13538
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 286.283
Monoisotopic: 286.084123551
Chemical Formula
C16H14O5
Synonyms
  • Guacetisal
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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.
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AbacavirGuacetisal may decrease the excretion rate of Abacavir which could result in a higher serum level.
AbciximabThe risk or severity of bleeding and hemorrhage can be increased when Guacetisal is combined with Abciximab.
AcarboseGuacetisal may increase the hypoglycemic activities of Acarbose.
AcebutololGuacetisal may decrease the antihypertensive activities of Acebutolol.
AceclofenacThe therapeutic efficacy of Guacetisal can be decreased when used in combination with Aceclofenac.
Food Interactions
Not Available

Products

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Categories

ATC Codes
N02BA14 — Guacetisal
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Depsides and depsidones
Sub Class
Not Available
Direct Parent
Depsides and depsidones
Alternative Parents
Acylsalicylic acids and derivatives / Phenol esters / Benzoic acid esters / Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Dicarboxylic acids and derivatives / Carboxylic acid esters
show 3 more
Substituents
Acylsalicylic acid or derivatives / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Benzenoid / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Carbonyl group / Carboxylic acid derivative
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
T6EKB9V2O2
CAS number
55482-89-8
InChI Key
HSJFYRYGGKLQBT-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3
IUPAC Name
2-methoxyphenyl 2-(acetyloxy)benzoate
SMILES
COC1=CC=CC=C1OC(=O)C1=CC=CC=C1OC(C)=O

References

General References
Not Available
ChemSpider
61994
ChEBI
135185
ChEMBL
CHEMBL2105097
ZINC
ZINC000000000348
Wikipedia
Guacetisal

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Capsule
Suspension
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0169 mg/mLALOGPS
logP2.97ALOGPS
logP3.08Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area61.83 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity75.46 m3·mol-1Chemaxon
Polarizability28.79 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03di-1910000000-a55718a81af9572ca721
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0910000000-fc2e6ca2158525a13d5b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-2960000000-c553a1f852178d52592b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01w0-1900000000-6a8bf987350b7a391e20
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-1910000000-d57f7559acaf000e33a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1910000000-d386181aff961a4e5429
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-be5896ea1307a4b2ae86
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]-181.4957432
predicted
DarkChem Lite v0.1.0
[M-H]-158.62193
predicted
DeepCCS 1.0 (2019)
[M+H]+182.3050432
predicted
DarkChem Lite v0.1.0
[M+H]+160.97993
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.5525432
predicted
DarkChem Lite v0.1.0
[M+Na]+167.07307
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:43 / Updated at February 21, 2021 18:54