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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy2-Methoxy-4-Vinyl-Phenol
Identification
- Name
- 2-Methoxy-4-Vinyl-Phenol
- Accession Number
- DB03514 (EXPT01375)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- FEMA NO. 2675
- Categories
- Not Available
- UNII
- DA069CTH0O
- CAS number
- Not Available
- Weight
- Average: 150.1745
Monoisotopic: 150.068079564 - Chemical Formula
- C9H10O2
- 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=CC(C=C)=CC=C1O
Pharmacology
- Indication
- Not Available
- 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
Pathway Category Beer Reactions Metabolic - Pharmacogenomic Effects/ADRs
- Not Available
Interactions
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
- HET
- 4M4
- 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
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-0udr-6900000000-c95e8007869a915d6fe6 Mass Spectrum (Electron Ionization) MS splash10-0ug0-9700000000-32bccf98e351d8308924 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- 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
- Methoxyphenol / Phenoxy compound / Methoxybenzene / Styrene / Phenol ether / Anisole / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Monocyclic benzene moiety / Ether
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- phenols (CHEBI:42438) / an aromatic compound (CPD-1072)
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:36