Furfuryl but-2(E)-enoate

Chemical name	Furfuryl but-2(E)-enoate
CAS number	59020-84-7
Flavouring type	substances
FL No.	13.129
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	53424389
IUPAC Name	furan-2-ylmethyl but-2-enoate
InChI	InChI=1S/C9H10O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h2-6H,7H2,1H3
InChI Key	RNOSZJQXPVHHLQ-UHFFFAOYSA-N
Canonical SMILES	CC=CC(=O)OCC1=CC=CO1
Molecular Formula	C9H10O3

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 I C C A A k I A A I i A F G C M g N J j K E N R 6 C G S C k w B E K q Y a I J A g 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
XLogP3	None
XLogP3-AA	1.5
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	0
Undefined Bond Stereocenter Count	1
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9856
Human Intestinal Absorption	HIA+	0.9972
Caco-2 Permeability	Caco2+	0.6120
P-glycoprotein Substrate	Non-substrate	0.7087
P-glycoprotein Inhibitor	Non-inhibitor	0.6599
P-glycoprotein Inhibitor	Non-inhibitor	0.6746
Renal Organic Cation Transporter	Non-inhibitor	0.8359
Distribution
Subcellular localization	Mitochondria	0.7363
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7851
CYP450 2D6 Substrate	Non-substrate	0.9097
CYP450 3A4 Substrate	Non-substrate	0.6954
CYP450 1A2 Inhibitor	Inhibitor	0.7430
CYP450 2C9 Inhibitor	Non-inhibitor	0.7768
CYP450 2D6 Inhibitor	Non-inhibitor	0.9542
CYP450 2C19 Inhibitor	Non-inhibitor	0.6543
CYP450 3A4 Inhibitor	Non-inhibitor	0.9751
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6957
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9657
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9579
AMES Toxicity	AMES toxic	0.6849
Carcinogens	Non-carcinogens	0.7442
Fish Toxicity	High FHMT	0.6182
Tetrahymena Pyriformis Toxicity	High TPT	0.9959
Honey Bee Toxicity	High HBT	0.7567
Biodegradation	Ready biodegradable	0.8867
Acute Oral Toxicity	III	0.7166
Carcinogenicity (Three-class)	Non-required	0.4475

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5219	LogS
Caco-2 Permeability	0.9464	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9370	LD50, mol/kg
Fish Toxicity	0.5234	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1473	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.