2-Methoxy-4-(prop-1-enyl)phenyl 3-methylbutyrate

Chemical name	2-Methoxy-4-(prop-1-enyl)phenyl 3-methylbutyrate
CAS number	61114-23-6
Flavouring type	substances
FL No.	09.894
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	6428969
IUPAC Name	[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
InChI	InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5-8,10-11H,9H2,1-4H3/b6-5+
InChI Key	JNVPTYXMIALTSY-AATRIKPKSA-N
Canonical SMILES	CC=CC1=CC(=C(C=C1)OC(=O)CC(C)C)OC
Molecular Formula	C15H20O3

From Pubchem

Property Name	Property Value
Molecular Weight	248.322
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	284.0
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 A 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 i I g N J j K E M R q C O i K k w B E K q A e A w B A O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = =
Topological Polar Surface Area	35.5
Monoisotopic Mass	248.141
Exact Mass	248.141
XLogP3	None
XLogP3-AA	3.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8603
Human Intestinal Absorption	HIA+	0.9973
Caco-2 Permeability	Caco2+	0.8498
P-glycoprotein Substrate	Non-substrate	0.6317
P-glycoprotein Inhibitor	Inhibitor	0.5416
P-glycoprotein Inhibitor	Non-inhibitor	0.7627
Renal Organic Cation Transporter	Non-inhibitor	0.9087
Distribution
Subcellular localization	Mitochondria	0.8675
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7826
CYP450 2D6 Substrate	Non-substrate	0.7896
CYP450 3A4 Substrate	Substrate	0.5410
CYP450 1A2 Inhibitor	Inhibitor	0.5654
CYP450 2C9 Inhibitor	Non-inhibitor	0.8522
CYP450 2D6 Inhibitor	Non-inhibitor	0.8819
CYP450 2C19 Inhibitor	Non-inhibitor	0.6924
CYP450 3A4 Inhibitor	Non-inhibitor	0.8250
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6187
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9629
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9547
AMES Toxicity	Non AMES toxic	0.7557
Carcinogens	Non-carcinogens	0.7944
Fish Toxicity	High FHMT	0.9814
Tetrahymena Pyriformis Toxicity	High TPT	0.9876
Honey Bee Toxicity	High HBT	0.8489
Biodegradation	Not ready biodegradable	0.6498
Acute Oral Toxicity	III	0.7195
Carcinogenicity (Three-class)	Non-required	0.5345

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7635	LogS
Caco-2 Permeability	1.2624	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8884	LD50, mol/kg
Fish Toxicity	0.1666	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1241	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol esters
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol esters
Alternative Parents	Alkyl aryl ethers Methoxybenzenes Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Anisoles Phenoxy compounds Organic oxides Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.