Methyl 4-methoxybenzyl ether

Chemical name	Methyl 4-methoxybenzyl ether
CAS number	1515-81-7
Flavouring type	substances
FL No.	04.079
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	73689
IUPAC Name	1-methoxy-4-(methoxymethyl)benzene
InChI	InChI=1S/C9H12O2/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6H,7H2,1-2H3
InChI Key	RSOYRXBYZFBWFS-UHFFFAOYSA-N
Canonical SMILES	COCC1=CC=C(C=C1)OC
Molecular Formula	C9H12O2
Wikipedia	p-methoxymethylanisole

From Pubchem

Property Name	Property Value
Molecular Weight	152.193
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	95.7
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 A A A A D A S g m A I y B o A A B A C A A i B C A A A C C A A g I A A I i A A G C I g M J i K E M R q A M C A k w B E I q A e A 4 C w O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	18.5
Monoisotopic Mass	152.084
Exact Mass	152.084
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9671
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8767
P-glycoprotein Substrate	Non-substrate	0.6648
P-glycoprotein Inhibitor	Non-inhibitor	0.8786
P-glycoprotein Inhibitor	Non-inhibitor	0.8203
Renal Organic Cation Transporter	Non-inhibitor	0.7628
Distribution
Subcellular localization	Mitochondria	0.8110
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8290
CYP450 2D6 Substrate	Non-substrate	0.7378
CYP450 3A4 Substrate	Non-substrate	0.5586
CYP450 1A2 Inhibitor	Inhibitor	0.8406
CYP450 2C9 Inhibitor	Non-inhibitor	0.9781
CYP450 2D6 Inhibitor	Non-inhibitor	0.8802
CYP450 2C19 Inhibitor	Non-inhibitor	0.7558
CYP450 3A4 Inhibitor	Non-inhibitor	0.9498
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8236
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7389
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9318
AMES Toxicity	Non AMES toxic	0.8947
Carcinogens	Non-carcinogens	0.7127
Fish Toxicity	Low FHMT	0.5953
Tetrahymena Pyriformis Toxicity	High TPT	0.5227
Honey Bee Toxicity	High HBT	0.8247
Biodegradation	Ready biodegradable	0.8160
Acute Oral Toxicity	III	0.7434
Carcinogenicity (Three-class)	Non-required	0.5719

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4818	LogS
Caco-2 Permeability	1.7181	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4458	LD50, mol/kg
Fish Toxicity	1.6953	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1200	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzylethers
Intermediate Tree Nodes	Not available
Direct Parent	Benzylethers
Alternative Parents	Alkyl aryl ethers Methoxybenzenes Hydrocarbon derivatives Anisoles Phenoxy compounds Dialkyl ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzylether - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).