Methyl (2-furfurylthio)acetate

Chemical name	Methyl (2-furfurylthio)acetate
CAS number	108499-33-8
Flavouring type	substances
FL No.	13.141
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	7022533
IUPAC Name	methyl 2-(furan-2-ylmethylsulfanyl)acetate
InChI	InChI=1S/C8H10O3S/c1-10-8(9)6-12-5-7-3-2-4-11-7/h2-4H,5-6H2,1H3
InChI Key	XPVNCXPHDABNLE-UHFFFAOYSA-N
Canonical SMILES	COC(=O)CSCC1=CC=CO1
Molecular Formula	C8H10O3S

From Pubchem

Property Name	Property Value
Molecular Weight	186.225
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	149.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M 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 k 0 A K y D I A A B E i I A K j S i 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 o q Y a 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	64.7
Monoisotopic Mass	186.035
Exact Mass	186.035
XLogP3	None
XLogP3-AA	1.4
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	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9780
Human Intestinal Absorption	HIA+	0.9974
Caco-2 Permeability	Caco2+	0.6252
P-glycoprotein Substrate	Non-substrate	0.5898
P-glycoprotein Inhibitor	Non-inhibitor	0.8086
P-glycoprotein Inhibitor	Non-inhibitor	0.9495
Renal Organic Cation Transporter	Non-inhibitor	0.7537
Distribution
Subcellular localization	Mitochondria	0.7158
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7902
CYP450 2D6 Substrate	Non-substrate	0.8712
CYP450 3A4 Substrate	Non-substrate	0.7018
CYP450 1A2 Inhibitor	Inhibitor	0.5699
CYP450 2C9 Inhibitor	Non-inhibitor	0.8014
CYP450 2D6 Inhibitor	Non-inhibitor	0.9305
CYP450 2C19 Inhibitor	Non-inhibitor	0.6563
CYP450 3A4 Inhibitor	Non-inhibitor	0.9864
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7335
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9060
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9559
AMES Toxicity	Non AMES toxic	0.7222
Carcinogens	Non-carcinogens	0.7575
Fish Toxicity	High FHMT	0.6428
Tetrahymena Pyriformis Toxicity	High TPT	0.6523
Honey Bee Toxicity	High HBT	0.7606
Biodegradation	Not ready biodegradable	0.5530
Acute Oral Toxicity	III	0.5297
Carcinogenicity (Three-class)	Non-required	0.5273

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2628	LogS
Caco-2 Permeability	1.1507	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6415	LD50, mol/kg
Fish Toxicity	1.5429	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2752	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	Sulfenyl compounds Furans Monocarboxylic acids and derivatives Hydrocarbon derivatives Dialkylthioethers Organic oxides Oxacyclic compounds Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Furan - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Oxacycle - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - 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.