4-Vinylguaiacol
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 7.42 mg/mL ALOGPS logP 1.84 ALOGPS logP 2.25 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 10.03 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 44.19 m3·mol-1 Chemaxon Polarizability 15.99 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9904 Blood Brain Barrier + 0.848 Caco-2 permeable + 0.8788 P-glycoprotein substrate Non-substrate 0.6833 P-glycoprotein inhibitor I Non-inhibitor 0.7123 P-glycoprotein inhibitor II Non-inhibitor 0.8661 Renal organic cation transporter Non-inhibitor 0.8574 CYP450 2C9 substrate Non-substrate 0.7598 CYP450 2D6 substrate Non-substrate 0.7905 CYP450 3A4 substrate Non-substrate 0.6255 CYP450 1A2 substrate Non-inhibitor 0.5727 CYP450 2C9 inhibitor Non-inhibitor 0.9246 CYP450 2D6 inhibitor Non-inhibitor 0.9372 CYP450 2C19 inhibitor Non-inhibitor 0.6716 CYP450 3A4 inhibitor Non-inhibitor 0.8655 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6534 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.8519 Biodegradation Ready biodegradable 0.5631 Rat acute toxicity 2.0980 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8946 hERG inhibition (predictor II) Non-inhibitor 0.9324
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.3644917 predictedDarkChem Lite v0.1.0 [M-H]- 135.9528917 predictedDarkChem Lite v0.1.0 [M-H]- 136.2500917 predictedDarkChem Lite v0.1.0 [M-H]- 135.9643917 predictedDarkChem Lite v0.1.0 [M-H]- 130.99284 predictedDeepCCS 1.0 (2019) [M+H]+ 136.8638917 predictedDarkChem Lite v0.1.0 [M+H]+ 136.1564917 predictedDarkChem Lite v0.1.0 [M+H]+ 137.2223917 predictedDarkChem Lite v0.1.0 [M+H]+ 136.3307917 predictedDarkChem Lite v0.1.0 [M+H]+ 133.65463 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.5479917 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.9971917 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.5753917 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.66106 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52