4-Hydroxybenzyl methyl ether

Chemical name	4-Hydroxybenzyl methyl ether
CAS number	5355-17-9
Flavouring type	substances
FL No.	04.092
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	79310
IUPAC Name	4-(methoxymethyl)phenol
InChI	InChI=1S/C8H10O2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,9H,6H2,1H3
InChI Key	AHXXIALEMINDAW-UHFFFAOYSA-N
Canonical SMILES	COCC1=CC=C(C=C1)O
Molecular Formula	C8H10O2
Wikipedia	p-(methoxymethyl)phenol

From Pubchem

Property Name	Property Value
Molecular Weight	138.166
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	85.3
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 g m A I y B o A A B g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C M R q A c A A k w B E I u 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	29.5
Monoisotopic Mass	138.068
Exact Mass	138.068
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9263
Human Intestinal Absorption	HIA+	0.9967
Caco-2 Permeability	Caco2+	0.8560
P-glycoprotein Substrate	Non-substrate	0.6421
P-glycoprotein Inhibitor	Non-inhibitor	0.9170
P-glycoprotein Inhibitor	Non-inhibitor	0.7621
Renal Organic Cation Transporter	Non-inhibitor	0.7636
Distribution
Subcellular localization	Mitochondria	0.8423
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7674
CYP450 2D6 Substrate	Non-substrate	0.8114
CYP450 3A4 Substrate	Non-substrate	0.6295
CYP450 1A2 Inhibitor	Inhibitor	0.6819
CYP450 2C9 Inhibitor	Non-inhibitor	0.9785
CYP450 2D6 Inhibitor	Non-inhibitor	0.9261
CYP450 2C19 Inhibitor	Non-inhibitor	0.7555
CYP450 3A4 Inhibitor	Non-inhibitor	0.9496
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9138
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7191
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9408
AMES Toxicity	Non AMES toxic	0.9223
Carcinogens	Non-carcinogens	0.7700
Fish Toxicity	Low FHMT	0.6727
Tetrahymena Pyriformis Toxicity	High TPT	0.5589
Honey Bee Toxicity	High HBT	0.7853
Biodegradation	Ready biodegradable	0.8686
Acute Oral Toxicity	III	0.7927
Carcinogenicity (Three-class)	Non-required	0.5797

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5049	LogS
Caco-2 Permeability	1.5132	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7228	LD50, mol/kg
Fish Toxicity	1.8795	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2029	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	1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives Dialkyl ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzylether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 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).