Furfuryl 2-methylbutyrate

Chemical name	Furfuryl 2-methylbutyrate
CAS number	13678-61-0
COE number	10643
Flavouring type	substances
FL No.	13.127
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	20560364
IUPAC Name	furan-2-ylmethyl 2-methylbutanoate
InChI	InChI=1S/C10H14O3/c1-3-8(2)10(11)13-7-9-5-4-6-12-9/h4-6,8H,3,7H2,1-2H3
InChI Key	FWHTZOMSKMABHQ-UHFFFAOYSA-N
Canonical SMILES	CCC(C)C(=O)OCC1=CC=CO1
Molecular Formula	C10H14O3

From Pubchem

Property Name	Property Value
Molecular Weight	182.219
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	168.0
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 D Q 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 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 = =
Topological Polar Surface Area	39.4
Monoisotopic Mass	182.094
Exact Mass	182.094
XLogP3	None
XLogP3-AA	2.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9821
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6449
P-glycoprotein Substrate	Non-substrate	0.7033
P-glycoprotein Inhibitor	Non-inhibitor	0.5836
P-glycoprotein Inhibitor	Inhibitor	0.5000
Renal Organic Cation Transporter	Non-inhibitor	0.8590
Distribution
Subcellular localization	Mitochondria	0.7258
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8772
CYP450 2D6 Substrate	Non-substrate	0.8777
CYP450 3A4 Substrate	Non-substrate	0.6282
CYP450 1A2 Inhibitor	Inhibitor	0.6775
CYP450 2C9 Inhibitor	Non-inhibitor	0.6525
CYP450 2D6 Inhibitor	Non-inhibitor	0.9282
CYP450 2C19 Inhibitor	Non-inhibitor	0.6598
CYP450 3A4 Inhibitor	Non-inhibitor	0.9102
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5675
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9793
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8769
AMES Toxicity	Non AMES toxic	0.7159
Carcinogens	Non-carcinogens	0.6408
Fish Toxicity	High FHMT	0.6256
Tetrahymena Pyriformis Toxicity	High TPT	0.9847
Honey Bee Toxicity	High HBT	0.7075
Biodegradation	Ready biodegradable	0.9389
Acute Oral Toxicity	III	0.6613
Carcinogenicity (Three-class)	Non-required	0.5242

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9998	LogS
Caco-2 Permeability	0.9602	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5489	LD50, mol/kg
Fish Toxicity	1.3840	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3344	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	Carboxylic acid esters Furans Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Heteroaromatic compounds Oxacyclic compounds Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Fatty acid ester - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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.