4-Vinylguaiacol

Identification

Generic Name
4-Vinylguaiacol
DrugBank Accession Number
DB03514
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 150.1745
Monoisotopic: 150.068079564
Chemical Formula
C9H10O2
Synonyms
  • 2-(4-hydroxy-3-methoxyphenyl)ethene
  • 2-methoxy-4-vinylphenol
  • 2M4VP
  • 4-ethenyl-2-methoxyphenol
  • 4-hydroxy-3-methoxyphenylethene
  • 4-hydroxy-3-methoxystyrene
  • 4-hydroxy-3-methoxyvinylbenzene
  • 4-vinyl-2-methoxyphenol
  • 4-vinylguaiacol
  • o-methoxy-p-vinylphenol
  • p-vinylguaiacol
  • para-vinylguaiacol
External IDs
  • FEMA NO. 2675

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

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
Styrenes / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Ether / Hydrocarbon derivative / Methoxybenzene / Methoxyphenol / Monocyclic benzene moiety / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols (CHEBI:42438) / an aromatic compound (CPD-1072)
Affected organisms
Not Available

Chemical Identifiers

UNII
DA069CTH0O
CAS number
7786-61-0
InChI Key
YOMSJEATGXXYPX-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
IUPAC Name
4-ethenyl-2-methoxyphenol
SMILES
COC1=C(O)C=CC(C=C)=C1

References

General References
Not Available
Human Metabolome Database
HMDB0013744
KEGG Compound
C17883
PubChem Compound
332
PubChem Substance
46506755
ChemSpider
325
ChEBI
42438
ChEMBL
CHEMBL1232595
ZINC
ZINC000001849800
PDBe Ligand
4M4
Wikipedia
2-Methoxy-4-vinylphenol
PDB Entries
4zaa

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility7.42 mg/mLALOGPS
logP1.84ALOGPS
logP2.25Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.03Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity44.19 m3·mol-1Chemaxon
Polarizability15.99 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9904
Blood Brain Barrier+0.848
Caco-2 permeable+0.8788
P-glycoprotein substrateNon-substrate0.6833
P-glycoprotein inhibitor INon-inhibitor0.7123
P-glycoprotein inhibitor IINon-inhibitor0.8661
Renal organic cation transporterNon-inhibitor0.8574
CYP450 2C9 substrateNon-substrate0.7598
CYP450 2D6 substrateNon-substrate0.7905
CYP450 3A4 substrateNon-substrate0.6255
CYP450 1A2 substrateNon-inhibitor0.5727
CYP450 2C9 inhibitorNon-inhibitor0.9246
CYP450 2D6 inhibitorNon-inhibitor0.9372
CYP450 2C19 inhibitorNon-inhibitor0.6716
CYP450 3A4 inhibitorNon-inhibitor0.8655
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6534
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.8519
BiodegradationReady biodegradable0.5631
Rat acute toxicity2.0980 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8946
hERG inhibition (predictor II)Non-inhibitor0.9324
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0uki-2900000000-6a52b2fb0cd2b1888cba
GC-MS Spectrum - EI-BGC-MSsplash10-0udr-6900000000-c95e8007869a915d6fe6
Mass Spectrum (Electron Ionization)MSsplash10-0ug0-9700000000-32bccf98e351d8308924
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-6900000000-fbcb1633f895eb778869
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-e41c3ef2546b3e54d00c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v0u-9800000000-f1a60190b7c747cd93c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-967c120085b2676301d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0570-9200000000-9b5139ce450ea0ad009c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-9000000000-01e162925aaf3e9ffa69
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]-136.3644917
predicted
DarkChem Lite v0.1.0
[M-H]-135.9528917
predicted
DarkChem Lite v0.1.0
[M-H]-136.2500917
predicted
DarkChem Lite v0.1.0
[M-H]-135.9643917
predicted
DarkChem Lite v0.1.0
[M-H]-130.99284
predicted
DeepCCS 1.0 (2019)
[M+H]+136.8638917
predicted
DarkChem Lite v0.1.0
[M+H]+136.1564917
predicted
DarkChem Lite v0.1.0
[M+H]+137.2223917
predicted
DarkChem Lite v0.1.0
[M+H]+136.3307917
predicted
DarkChem Lite v0.1.0
[M+H]+133.65463
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.5479917
predicted
DarkChem Lite v0.1.0
[M+Na]+135.9971917
predicted
DarkChem Lite v0.1.0
[M+Na]+136.5753917
predicted
DarkChem Lite v0.1.0
[M+Na]+142.66106
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52