Anethole

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

Identification

Summary

Anethole is an excipient added to medications for flavouring.

Generic Name
Anethole
DrugBank Accession Number
DB15916
Background

Not Available

Type
Small Molecule
Groups
Approved, Experimental
Structure
Weight
Average: 148.205
Monoisotopic: 148.088815006
Chemical Formula
C10H12O
Synonyms
  • (E)-Anethole
  • Anise camphor
  • Isoestragole
  • trans-Anethole
External IDs
  • 224-052-0
  • FEMA NO. 2086
  • NSC-209529

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
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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

Products

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Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
Beech Nut Menthol Cough DropAnethole (1.3 mg / loz) + Eucalyptus oil (0.97 mg / loz) + Levomenthol (5.1 mg / loz)LozengeOralBeta Brands Limited1997-10-202005-05-16Canada flag
Beech-nut Menthol Cough DropsAnethole (1.3 mg / loz) + Eucalyptus oil (.97 mg / loz) + Levomenthol (5.1 mg / loz)LozengeOralLife Savers Canada, Division Of Hershey Canada Inc.1979-12-311997-04-24Canada flag
Bentasil CherryAnethole (2 mg / loz) + Levomenthol (3 mg / loz)LozengeOralCarter Horner Corp.1998-07-202005-03-21Canada flag
Bentasil GreenAnethole (0.01 %) + Eucalyptol (0.03 %) + Levomenthol (0.13 %)LozengeOralCarter Horner Corp.1987-12-312004-07-09Canada flag
Bentasil Honey-lemonAnethole (2.2 mg / loz) + Levomenthol (1.3 mg / loz)LozengeOralCarter Horner Corp.1998-07-202005-03-21Canada flag

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Q3JEK5DO4K
CAS number
4180-23-8
InChI Key
RUVINXPYWBROJD-ONEGZZNKSA-N
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
IUPAC Name
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
SMILES
COC1=CC=C(\C=C\C)C=C1

References

General References
  1. FDA Thailand: Rowatinex (Anethole, Borneol, Camphene, Eucalyptol, Fenchone, Alpha-Pinene, Beta-Pinene) Capsule [Link]
KEGG Compound
C10428
ChemSpider
553166
RxNav
17881
ChEBI
35616
ChEMBL
CHEMBL452630
ZINC
ZINC000000967630
Wikipedia
Anethole

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
LozengeOral
Capsule, gelatin coatedOral
Capsule
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.177 mg/mLALOGPS
logP3.4ALOGPS
logP2.94Chemaxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area9.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity47.88 m3·mol-1Chemaxon
Polarizability17.46 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-00xr-0900000000-59a6f461c4940b5c7f2a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-6ad5e2ad8e33c049deff
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-8900000000-e5614dfbb019735a7eaf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0900000000-919404305d6feca3f970
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gc0-5900000000-809958ee995534118803
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-9200000000-7b7ab8c8db7ab510db1b
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]-139.8821945
predicted
DarkChem Lite v0.1.0
[M-H]-140.0553945
predicted
DarkChem Lite v0.1.0
[M-H]-139.8689945
predicted
DarkChem Lite v0.1.0
[M-H]-134.02916
predicted
DeepCCS 1.0 (2019)
[M+H]+140.9001945
predicted
DarkChem Lite v0.1.0
[M+H]+140.8024945
predicted
DarkChem Lite v0.1.0
[M+H]+140.8745945
predicted
DarkChem Lite v0.1.0
[M+H]+137.55885
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.0240945
predicted
DarkChem Lite v0.1.0
[M+Na]+140.0139945
predicted
DarkChem Lite v0.1.0
[M+Na]+146.86212
predicted
DeepCCS 1.0 (2019)

Drug created at November 23, 2020 14:21 / Updated at May 07, 2021 21:08