2,5-Dimethyl-3-(methylthio)furan

Chemical name	2,5-Dimethyl-3-(methylthio)furan
CAS number	63359-63-7
Flavouring type	substances
FL No.	13.114
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	143990
IUPAC Name	2,5-dimethyl-3-methylsulfanylfuran
InChI	InChI=1S/C7H10OS/c1-5-4-7(9-3)6(2)8-5/h4H,1-3H3
InChI Key	DWAOFMNMQUXUGG-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(O1)C)SC
Molecular Formula	C7H10OS

From Pubchem

Property Name	Property Value
Molecular Weight	142.216
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	94.9
CACTVS Substructure Key Fingerprint	A A A D c c B g I A B 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 Q A A A A A C A S A 0 A C y B Y A A B E i I A K B S A A A C C A A k K B A A i B s G C M g M J j K k N R q C G S C k w B E I q Y e 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	38.4
Monoisotopic Mass	142.045
Exact Mass	142.045
XLogP3	None
XLogP3-AA	2.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9882
Human Intestinal Absorption	HIA+	0.9822
Caco-2 Permeability	Caco2+	0.6532
P-glycoprotein Substrate	Non-substrate	0.8121
P-glycoprotein Inhibitor	Non-inhibitor	0.7742
P-glycoprotein Inhibitor	Non-inhibitor	0.8011
Renal Organic Cation Transporter	Non-inhibitor	0.8513
Distribution
Subcellular localization	Mitochondria	0.4817
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7425
CYP450 2D6 Substrate	Non-substrate	0.7912
CYP450 3A4 Substrate	Non-substrate	0.6860
CYP450 1A2 Inhibitor	Inhibitor	0.6316
CYP450 2C9 Inhibitor	Non-inhibitor	0.6590
CYP450 2D6 Inhibitor	Non-inhibitor	0.8747
CYP450 2C19 Inhibitor	Inhibitor	0.5284
CYP450 3A4 Inhibitor	Non-inhibitor	0.9642
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8035
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9547
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9113
AMES Toxicity	Non AMES toxic	0.7742
Carcinogens	Non-carcinogens	0.7172
Fish Toxicity	Low FHMT	0.5598
Tetrahymena Pyriformis Toxicity	High TPT	0.5722
Honey Bee Toxicity	High HBT	0.8054
Biodegradation	Not ready biodegradable	0.8805
Acute Oral Toxicity	III	0.4541
Carcinogenicity (Three-class)	Danger	0.4404

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1166	LogS
Caco-2 Permeability	1.7762	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4519	LD50, mol/kg
Fish Toxicity	1.8212	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1641	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioethers
Subclass	Aryl thioethers
Intermediate Tree Nodes	Not available
Direct Parent	Aryl thioethers
Alternative Parents	Furans Sulfenyl compounds Alkylarylthioethers Hydrocarbon derivatives Organooxygen compounds Heteroaromatic compounds Oxacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.