2-Ethyl-5-methylfuran

Chemical name	2-Ethyl-5-methylfuran
CAS number	1703-52-2
COE number	10942
Flavouring type	substances
FL No.	13.125
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	74346
IUPAC Name	2-ethyl-5-methylfuran
InChI	InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
InChI Key	NBXLPPVOZWYADY-UHFFFAOYSA-N
Canonical SMILES	CCC1=CC=C(O1)C
Molecular Formula	C7H10O
Wikipedia	2-Ethyl-5-methylfuran

From Pubchem

Property Name	Property Value
Molecular Weight	110.156
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	70.8
CACTVS Substructure Key Fingerprint	A A A D c c B g I 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 A k A A y B I A A B E C I A K B S A 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 e I y 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	13.1
Monoisotopic Mass	110.073
Exact Mass	110.073
XLogP3	None
XLogP3-AA	2.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9931
Human Intestinal Absorption	HIA+	0.9938
Caco-2 Permeability	Caco2+	0.7151
P-glycoprotein Substrate	Non-substrate	0.7388
P-glycoprotein Inhibitor	Non-inhibitor	0.7778
P-glycoprotein Inhibitor	Non-inhibitor	0.8741
Renal Organic Cation Transporter	Non-inhibitor	0.8723
Distribution
Subcellular localization	Mitochondria	0.4380
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8383
CYP450 2D6 Substrate	Non-substrate	0.8744
CYP450 3A4 Substrate	Non-substrate	0.7079
CYP450 1A2 Inhibitor	Inhibitor	0.5157
CYP450 2C9 Inhibitor	Non-inhibitor	0.8215
CYP450 2D6 Inhibitor	Non-inhibitor	0.9022
CYP450 2C19 Inhibitor	Non-inhibitor	0.5596
CYP450 3A4 Inhibitor	Non-inhibitor	0.9558
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8256
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8822
AMES Toxicity	Non AMES toxic	0.9432
Carcinogens	Non-carcinogens	0.5111
Fish Toxicity	Low FHMT	0.8788
Tetrahymena Pyriformis Toxicity	High TPT	0.9214
Honey Bee Toxicity	High HBT	0.7258
Biodegradation	Ready biodegradable	0.6593
Acute Oral Toxicity	III	0.6599
Carcinogenicity (Three-class)	Warning	0.3936

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8770	LogS
Caco-2 Permeability	1.3019	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0237	LD50, mol/kg
Fish Toxicity	2.1501	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2563	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Heteroaromatic compounds
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Heteroaromatic compounds
Alternative Parents	Organooxygen compounds Hydrocarbon derivatives Oxacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.