Methyl 5-methylfurfuryl sulfide

Chemical name	Methyl 5-methylfurfuryl sulfide
CAS number	13679-60-2
COE number	11522
Flavouring type	substances
FL No.	13.145
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	6428935
IUPAC Name	2-methyl-5-(methylsulfanylmethyl)furan
InChI	InChI=1S/C7H10OS/c1-6-3-4-7(8-6)5-9-2/h3-4H,5H2,1-2H3
InChI Key	WFHOSUSADRVYLU-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(O1)CSC
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	2
Complexity	85.0
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 E 0 A C y B I A A B E i I A K B S A A A C C A A k I B A I i A E 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	1.9
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+	0.9952
Human Intestinal Absorption	HIA+	0.9968
Caco-2 Permeability	Caco2+	0.6852
P-glycoprotein Substrate	Non-substrate	0.7049
P-glycoprotein Inhibitor	Non-inhibitor	0.8584
P-glycoprotein Inhibitor	Non-inhibitor	0.8920
Renal Organic Cation Transporter	Non-inhibitor	0.7841
Distribution
Subcellular localization	Mitochondria	0.4272
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8338
CYP450 2D6 Substrate	Non-substrate	0.8128
CYP450 3A4 Substrate	Non-substrate	0.6172
CYP450 1A2 Inhibitor	Non-inhibitor	0.5612
CYP450 2C9 Inhibitor	Non-inhibitor	0.8621
CYP450 2D6 Inhibitor	Non-inhibitor	0.8724
CYP450 2C19 Inhibitor	Non-inhibitor	0.6688
CYP450 3A4 Inhibitor	Non-inhibitor	0.9408
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7277
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7751
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8824
AMES Toxicity	Non AMES toxic	0.8302
Carcinogens	Non-carcinogens	0.6655
Fish Toxicity	Low FHMT	0.8923
Tetrahymena Pyriformis Toxicity	High TPT	0.6164
Honey Bee Toxicity	High HBT	0.7090
Biodegradation	Not ready biodegradable	0.6732
Acute Oral Toxicity	III	0.5059
Carcinogenicity (Three-class)	Non-required	0.3929

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2389	LogS
Caco-2 Permeability	1.5009	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2221	LD50, mol/kg
Fish Toxicity	2.1805	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2542	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	Dialkylthioethers Sulfenyl compounds Organooxygen compounds Hydrocarbon derivatives Oxacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Furan - Oxacycle - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - 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.