2-Isopropyl-5-methylphenyl acetate

Chemical name	2-Isopropyl-5-methylphenyl acetate
CAS number	528-79-0
COE number	2308
Flavouring type	substances
FL No.	09.253
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	68252
IUPAC Name	(5-methyl-2-propan-2-ylphenyl) acetate
InChI	InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
InChI Key	WFMIUXMJJBBOGJ-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C=C1)C(C)C)OC(=O)C
Molecular Formula	C12H16O2
Wikipedia	thymol acetate

From Pubchem

Property Name	Property Value
Molecular Weight	192.258
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	199.0
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 A 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 A G C I g M J i K E M R q C O i C k w B E I q A e A w P A O w A A B A A A I A A C A A A I A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	192.115
Exact Mass	192.115
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9479
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8821
P-glycoprotein Substrate	Non-substrate	0.7380
P-glycoprotein Inhibitor	Non-inhibitor	0.8165
P-glycoprotein Inhibitor	Non-inhibitor	0.9727
Renal Organic Cation Transporter	Non-inhibitor	0.9008
Distribution
Subcellular localization	Mitochondria	0.9264
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7777
CYP450 2D6 Substrate	Non-substrate	0.6206
CYP450 3A4 Substrate	Non-substrate	0.5279
CYP450 1A2 Inhibitor	Inhibitor	0.8376
CYP450 2C9 Inhibitor	Non-inhibitor	0.8984
CYP450 2D6 Inhibitor	Non-inhibitor	0.9583
CYP450 2C19 Inhibitor	Non-inhibitor	0.7391
CYP450 3A4 Inhibitor	Non-inhibitor	0.9689
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7152
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9493
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9461
AMES Toxicity	Non AMES toxic	0.8611
Carcinogens	Non-carcinogens	0.7203
Fish Toxicity	High FHMT	0.9393
Tetrahymena Pyriformis Toxicity	High TPT	0.7199
Honey Bee Toxicity	High HBT	0.8809
Biodegradation	Ready biodegradable	0.6824
Acute Oral Toxicity	III	0.8637
Carcinogenicity (Three-class)	Non-required	0.6168

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2744	LogS
Caco-2 Permeability	1.6279	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9285	LD50, mol/kg
Fish Toxicity	0.4325	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5167	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Aromatic monoterpenoids
Alternative Parents	Phenylpropanes Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Cumenes Organic oxides Toluenes Phenoxy compounds Phenol esters Monocyclic monoterpenoids Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Phenol ester - Cumene - Phenylpropane - Phenoxy compound - Toluene - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.