4-Methoxybenzyl-2-methylpropionate

Chemical name	4-Methoxybenzyl-2-methylpropionate
CAS number	71172-26-4
Flavouring type	substances
FL No.	09.895
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	117035
IUPAC Name	(4-methoxyphenyl)methyl 2-methylpropanoate
InChI	InChI=1S/C12H16O3/c1-9(2)12(13)15-8-10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3
InChI Key	ZOXXODFRADWDHG-UHFFFAOYSA-N
Canonical SMILES	CC(C)C(=O)OCC1=CC=C(C=C1)OC
Molecular Formula	C12H16O3
Wikipedia	(4-methoxyphenyl)methyl isobutyrate

From Pubchem

Property Name	Property Value
Molecular Weight	208.257
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	193.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 Q S g m A I y D o A A B A C I A i D S C A A C C A A g I A A I i A E G C I g M J i K E M R q C 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	35.5
Monoisotopic Mass	208.11
Exact Mass	208.11
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.8696
Human Intestinal Absorption	HIA+	0.9928
Caco-2 Permeability	Caco2+	0.8578
P-glycoprotein Substrate	Non-substrate	0.6971
P-glycoprotein Inhibitor	Non-inhibitor	0.8535
P-glycoprotein Inhibitor	Non-inhibitor	0.8077
Renal Organic Cation Transporter	Non-inhibitor	0.8211
Distribution
Subcellular localization	Mitochondria	0.9241
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8185
CYP450 2D6 Substrate	Non-substrate	0.8373
CYP450 3A4 Substrate	Substrate	0.5290
CYP450 1A2 Inhibitor	Inhibitor	0.6190
CYP450 2C9 Inhibitor	Non-inhibitor	0.9130
CYP450 2D6 Inhibitor	Non-inhibitor	0.9562
CYP450 2C19 Inhibitor	Non-inhibitor	0.9215
CYP450 3A4 Inhibitor	Non-inhibitor	0.9534
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7096
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9578
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9368
AMES Toxicity	Non AMES toxic	0.7747
Carcinogens	Non-carcinogens	0.7126
Fish Toxicity	High FHMT	0.7797
Tetrahymena Pyriformis Toxicity	High TPT	0.8868
Honey Bee Toxicity	High HBT	0.8710
Biodegradation	Ready biodegradable	0.7584
Acute Oral Toxicity	III	0.8495
Carcinogenicity (Three-class)	Non-required	0.5829

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5633	LogS
Caco-2 Permeability	1.3348	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8912	LD50, mol/kg
Fish Toxicity	0.9743	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6373	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzyloxycarbonyls
Intermediate Tree Nodes	Not available
Direct Parent	Benzyloxycarbonyls
Alternative Parents	Alkyl aryl ethers Methoxybenzenes Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Anisoles Phenoxy compounds Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyloxycarbonyl - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.