2-(4-Methoxyphenoxy)propionic acid

Chemical name	2-(4-Methoxyphenoxy)propionic acid
CAS number	158833-38-6
Flavouring type	substances
FL No.	08.127
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	11830690
IUPAC Name	2-[(4-methoxyphenyl)methoxy]propanoic acid
InChI	InChI=1S/C11H14O4/c1-8(11(12)13)15-7-9-3-5-10(14-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,12,13)
InChI Key	RCYRUJBOVGCKGD-UHFFFAOYSA-N
Canonical SMILES	CC(C(=O)O)OCC1=CC=C(C=C1)OC
Molecular Formula	C11H14O4

From Pubchem

Property Name	Property Value
Molecular Weight	210.229
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	197.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O 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 B S g m A I y D o A A B g C I A i D S C A I C C A A g I A A I i A F G C I g N J i K E M R 6 C c C A k w B E L 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	55.8
Monoisotopic Mass	210.089
Exact Mass	210.089
XLogP3	None
XLogP3-AA	1.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.7465
Human Intestinal Absorption	HIA+	0.8694
Caco-2 Permeability	Caco2+	0.7257
P-glycoprotein Substrate	Non-substrate	0.5672
P-glycoprotein Inhibitor	Non-inhibitor	0.9475
P-glycoprotein Inhibitor	Non-inhibitor	0.7845
Renal Organic Cation Transporter	Non-inhibitor	0.8068
Distribution
Subcellular localization	Mitochondria	0.9060
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7629
CYP450 2D6 Substrate	Non-substrate	0.8752
CYP450 3A4 Substrate	Non-substrate	0.5415
CYP450 1A2 Inhibitor	Non-inhibitor	0.8334
CYP450 2C9 Inhibitor	Non-inhibitor	0.8911
CYP450 2D6 Inhibitor	Non-inhibitor	0.9093
CYP450 2C19 Inhibitor	Non-inhibitor	0.9321
CYP450 3A4 Inhibitor	Non-inhibitor	0.9101
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8655
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9840
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9590
AMES Toxicity	Non AMES toxic	0.6000
Carcinogens	Non-carcinogens	0.8689
Fish Toxicity	High FHMT	0.8473
Tetrahymena Pyriformis Toxicity	High TPT	0.9257
Honey Bee Toxicity	High HBT	0.7968
Biodegradation	Ready biodegradable	0.7926
Acute Oral Toxicity	III	0.7716
Carcinogenicity (Three-class)	Non-required	0.7589

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9003	LogS
Caco-2 Permeability	0.8626	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2892	LD50, mol/kg
Fish Toxicity	1.1972	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1171	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 Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Anisoles Phenoxy compounds Carboxylic acids Dialkyl ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzylether - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - 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).