2-PHENOXYETHYL PROPIONATE

From www.fda.gov

2D Structure
CID	31954
IUPAC Name	2-phenoxyethyl propanoate
InChI	InChI=1S/C11H14O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChI Key	FKTSMIXZGPUSJB-UHFFFAOYSA-N
Canonical SMILES	CCC(=O)OCCOC1=CC=CC=C1
Molecular Formula	C11H14O3
Wikipedia	2-phenoxyethyl propionate

From Pubchem

Property Name	Property Value
Molecular Weight	194.23
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	162.0
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 A A A A C A S g k A I y D o A A B A C I A C D S C A A C C A A g I A A I i A E G C I g N J i K E M R q C O C C k w B E K q A e A Q 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 A A A A A A A = =
Topological Polar Surface Area	35.5
Monoisotopic Mass	194.094
Exact Mass	194.094
XLogP3	None
XLogP3-AA	2.3
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+	0.8531
Human Intestinal Absorption	HIA+	0.9957
Caco-2 Permeability	Caco2+	0.7740
P-glycoprotein Substrate	Non-substrate	0.5628
P-glycoprotein Inhibitor	Non-inhibitor	0.6913
P-glycoprotein Inhibitor	Non-inhibitor	0.8265
Renal Organic Cation Transporter	Non-inhibitor	0.7489
Distribution
Subcellular localization	Mitochondria	0.8789
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8460
CYP450 2D6 Substrate	Non-substrate	0.8563
CYP450 3A4 Substrate	Non-substrate	0.5726
CYP450 1A2 Inhibitor	Inhibitor	0.5659
CYP450 2C9 Inhibitor	Non-inhibitor	0.7861
CYP450 2D6 Inhibitor	Non-inhibitor	0.9028
CYP450 2C19 Inhibitor	Non-inhibitor	0.5631
CYP450 3A4 Inhibitor	Non-inhibitor	0.9586
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6370
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8209
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7170
AMES Toxicity	Non AMES toxic	0.9393
Carcinogens	Non-carcinogens	0.8198
Fish Toxicity	High FHMT	0.8727
Tetrahymena Pyriformis Toxicity	High TPT	0.9524
Honey Bee Toxicity	High HBT	0.7201
Biodegradation	Ready biodegradable	0.6679
Acute Oral Toxicity	III	0.8781
Carcinogenicity (Three-class)	Non-required	0.4958

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0373	LogS
Caco-2 Permeability	1.0245	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6763	LD50, mol/kg
Fish Toxicity	1.3908	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5967	pIGC50, ug/L

From admetSAR

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