2,6-Dimethoxy-4-vinylphenol

Chemical name	2,6-Dimethoxy-4-vinylphenol
CAS number	28343-22-8
COE number	11229
Flavouring type	substances
FL No.	04.061
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	35960
IUPAC Name	4-ethenyl-2,6-dimethoxyphenol
InChI	InChI=1S/C10H12O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h4-6,11H,1H2,2-3H3
InChI Key	QHJGZUSJKGVMTF-UHFFFAOYSA-N
Canonical SMILES	COC1=CC(=CC(=C1O)OC)C=C
Molecular Formula	C10H12O3
Wikipedia	Canolol

From Pubchem

Property Name	Property Value
Molecular Weight	180.203
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	156.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A C A A A D A S A m A I y B o A A B g C A A i B C A A A C C A A g I A A I i A A G i I g N J y K G M R q A c C M l w B U L u A e A 4 B w O I A A B C A A A Q A B A A A I Q A A C A A A A A A A A A A A = =
Topological Polar Surface Area	38.7
Monoisotopic Mass	180.079
Exact Mass	180.079
XLogP3	None
XLogP3-AA	2.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8342
Human Intestinal Absorption	HIA+	0.9903
Caco-2 Permeability	Caco2+	0.8575
P-glycoprotein Substrate	Non-substrate	0.6462
P-glycoprotein Inhibitor	Non-inhibitor	0.6340
P-glycoprotein Inhibitor	Non-inhibitor	0.8467
Renal Organic Cation Transporter	Non-inhibitor	0.8836
Distribution
Subcellular localization	Mitochondria	0.7861
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8131
CYP450 2D6 Substrate	Non-substrate	0.8268
CYP450 3A4 Substrate	Non-substrate	0.6195
CYP450 1A2 Inhibitor	Non-inhibitor	0.5444
CYP450 2C9 Inhibitor	Non-inhibitor	0.9688
CYP450 2D6 Inhibitor	Non-inhibitor	0.9356
CYP450 2C19 Inhibitor	Non-inhibitor	0.6711
CYP450 3A4 Inhibitor	Non-inhibitor	0.6894
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6403
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9418
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9546
AMES Toxicity	Non AMES toxic	0.8269
Carcinogens	Non-carcinogens	0.8273
Fish Toxicity	High FHMT	0.9394
Tetrahymena Pyriformis Toxicity	High TPT	0.9476
Honey Bee Toxicity	High HBT	0.8296
Biodegradation	Not ready biodegradable	0.7122
Acute Oral Toxicity	III	0.8515
Carcinogenicity (Three-class)	Non-required	0.6149

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3341	LogS
Caco-2 Permeability	1.4624	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4093	LD50, mol/kg
Fish Toxicity	1.0968	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5680	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Methoxyphenols
Intermediate Tree Nodes	Not available
Direct Parent	Methoxyphenols
Alternative Parents	Alkyl aryl ethers Dimethoxybenzenes Hydrocarbon derivatives Styrenes Anisoles Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	M-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - Phenoxy compound - Methoxybenzene - Styrene - Phenol ether - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
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.