NAV

Vanillyl alcohol

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

Identification

Generic Name
Vanillyl alcohol
DrugBank Accession Number
DB12087
Background

Vanillyl alcohol has been used in trials studying the treatment of Smoking.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 154.1632
Monoisotopic: 154.062994186
Chemical Formula
C8H10O3
Synonyms
Not Available
External IDs
  • FEMA NO. 3737
  • V-0018
  • V0018
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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

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Methoxyphenols
Direct Parent
Methoxyphenols
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Benzyl alcohols / Anisoles / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Primary alcohols / Hydrocarbon derivatives / Aromatic alcohols
Substituents
1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl aryl ether / Anisole / Aromatic alcohol / Aromatic homomonocyclic compound / Benzyl alcohol / Ether / Hydrocarbon derivative / Methoxybenzene
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols, benzyl alcohols, monomethoxybenzene (CHEBI:18353) / a small molecule (VANILLYL-ALCOHOL)
Affected organisms
Not Available

Chemical Identifiers

UNII
X7EA1JUA6M
CAS number
498-00-0
InChI Key
ZENOXNGFMSCLLL-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
IUPAC Name
4-(hydroxymethyl)-2-methoxyphenol
SMILES
COC1=C(O)C=CC(CO)=C1

References

General References
Not Available
Human Metabolome Database
HMDB0032012
KEGG Compound
C06317
PubChem Compound
62348
PubChem Substance
347828393
ChemSpider
56139
ChEBI
18353
ZINC
ZINC000000164388
Wikipedia
Vanillyl_alcohol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHealthy Highly Dependant Smokers1
2CompletedTreatmentSmoking1
1CompletedTreatmentHealthy Smokers1

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 Solubility29.4 mg/mLALOGPS
logP0.5ALOGPS
logP0.74Chemaxon
logS-0.72ALOGPS
pKa (Strongest Acidic)9.92Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.69 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity41.32 m3·mol-1Chemaxon
Polarizability15.74 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-00dr-1900000000-4bfb638326b97e8c9eeb
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-05ot-1980000000-90c0d7b9d5ab2ad49ebd
MS/MS Spectrum - DI-ESI-qTof , NegativeLC-MS/MSsplash10-0udr-0900000000-cae1bb4557de8c5c425e
MS/MS Spectrum - DI-ESI-qTof , NegativeLC-MS/MSsplash10-0udi-0900000000-a953d3d5aa4c7a4bbb1d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dm-9700000000-202f43ad74ed1fa7c378
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-02f83df8c30ba476bcab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ap1-7900000000-a14783eb094134053694
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0900000000-cb4eac3a5eb1beaa054b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05mo-9500000000-ad8d4fb59615be2cfff6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ldi-9200000000-a266dad751db278e6a67
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-136.145646
predicted
DarkChem Lite v0.1.0
[M-H]-136.274846
predicted
DarkChem Lite v0.1.0
[M-H]-136.136646
predicted
DarkChem Lite v0.1.0
[M-H]-134.7978
predicted
DeepCCS 1.0 (2019)
[M+H]+138.115946
predicted
DarkChem Lite v0.1.0
[M+H]+137.637446
predicted
DarkChem Lite v0.1.0
[M+H]+139.290246
predicted
DarkChem Lite v0.1.0
[M+H]+137.47112
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.069346
predicted
DarkChem Lite v0.1.0
[M+Na]+136.434846
predicted
DarkChem Lite v0.1.0
[M+Na]+136.488746
predicted
DarkChem Lite v0.1.0
[M+Na]+146.67125
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:19 / Updated at June 12, 2020 16:53