2-Methoxy-4-Vinyl-Phenol

Identification

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Name
2-Methoxy-4-Vinyl-Phenol
Accession Number
DB03514  (EXPT01375)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
3D
Similar Structures
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
PathwayCategory
Beer Reactions Metabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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

Clinical Trials
Not Available

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-MSNot Available
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot 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