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Identification
Name2-Methoxy-4-Vinyl-Phenol
Accession NumberDB03514  (EXPT01375)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 150.1745
Monoisotopic: 150.068079564
Chemical FormulaC9H10O2
InChI KeyYOMSJEATGXXYPX-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parentMethoxyphenols and Derivatives
Alternative parentsStyrenes; Anisoles; Alkyl Aryl Ethers; Polyamines; Enols
Substituentsphenol ether; styrene; anisole; alkyl aryl ether; enol; polyamine; ether
Classification descriptionThis compound belongs to the methoxyphenols and derivatives. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.9246
CYP450 2D6 substrate Non-inhibitor 0.9372
CYP450 2C19 substrate Non-inhibitor 0.6716
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.42e+00 g/lALOGPS
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 area29.46ChemAxon
rotatable bond count2ChemAxon
refractivity44.19ChemAxon
polarizability15.99ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound332
PubChem Substance46506755
HETEUG
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21