(E)-Ethyl furfuracrylate

Chemical name	(E)-Ethyl furfuracrylate
CAS number	623-20-1
COE number	545
Flavouring type	substances
FL No.	13.011
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	699489
IUPAC Name	ethyl (E)-3-(furan-2-yl)prop-2-enoate
InChI	InChI=1S/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3/b6-5+
InChI Key	MWZBTMXISMOMAE-AATRIKPKSA-N
Canonical SMILES	CCOC(=O)C=CC1=CC=CO1
Molecular Formula	C9H10O3
Wikipedia	(E)-ethyl furfuracrylate

From Pubchem

Property Name	Property Value
Molecular Weight	166.176
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	175.0
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 S A A A A A A A A A A A A A A A A A B g A A A G g A A A A A A C A S g k A I y D I A A B E C I A K j S i A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y a I 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 A = =
Topological Polar Surface Area	39.4
Monoisotopic Mass	166.063
Exact Mass	166.063
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9819
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6914
P-glycoprotein Substrate	Non-substrate	0.6816
P-glycoprotein Inhibitor	Non-inhibitor	0.7300
P-glycoprotein Inhibitor	Non-inhibitor	0.6955
Renal Organic Cation Transporter	Non-inhibitor	0.8520
Distribution
Subcellular localization	Mitochondria	0.6945
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7906
CYP450 2D6 Substrate	Non-substrate	0.9160
CYP450 3A4 Substrate	Non-substrate	0.7328
CYP450 1A2 Inhibitor	Inhibitor	0.8049
CYP450 2C9 Inhibitor	Non-inhibitor	0.6295
CYP450 2D6 Inhibitor	Non-inhibitor	0.9444
CYP450 2C19 Inhibitor	Non-inhibitor	0.5368
CYP450 3A4 Inhibitor	Non-inhibitor	0.9710
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7694
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9494
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9647
AMES Toxicity	Non AMES toxic	0.6946
Carcinogens	Non-carcinogens	0.6436
Fish Toxicity	High FHMT	0.7757
Tetrahymena Pyriformis Toxicity	High TPT	0.9932
Honey Bee Toxicity	High HBT	0.8120
Biodegradation	Ready biodegradable	0.9392
Acute Oral Toxicity	III	0.9232
Carcinogenicity (Three-class)	Non-required	0.4419

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1135	LogS
Caco-2 Permeability	1.1408	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1620	LD50, mol/kg
Fish Toxicity	1.0076	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4401	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Furans Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Enoate esters Oxacyclic compounds Carbonyl compounds Heteroaromatic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Fatty acid ester - Furan - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.