3-[(2-Furfuryl)dithio]-2-butanone

Chemical name	3-[(2-Furfuryl)dithio]-2-butanone
CAS number	159113-17-4
Flavouring type	substances
FL No.	13.185
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	6428911
IUPAC Name	3-(furan-2-ylmethyldisulfanyl)butan-2-one
InChI	InChI=1S/C9H12O2S2/c1-7(10)8(2)13-12-6-9-4-3-5-11-9/h3-5,8H,6H2,1-2H3
InChI Key	LOGIPTDAOGQBBJ-UHFFFAOYSA-N
Canonical SMILES	CC(C(=O)C)SSCC1=CC=CO1
Molecular Formula	C9H12O2S2

From Pubchem

Property Name	Property Value
Molecular Weight	216.313
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	173.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A B g 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 B I A A B E C I A K h S g 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 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	80.8
Monoisotopic Mass	216.028
Exact Mass	216.028
XLogP3	None
XLogP3-AA	1.7
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+	0.9939
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6030
P-glycoprotein Substrate	Non-substrate	0.7732
P-glycoprotein Inhibitor	Non-inhibitor	0.7991
P-glycoprotein Inhibitor	Non-inhibitor	0.9559
Renal Organic Cation Transporter	Non-inhibitor	0.8281
Distribution
Subcellular localization	Mitochondria	0.6369
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8054
CYP450 2D6 Substrate	Non-substrate	0.8556
CYP450 3A4 Substrate	Non-substrate	0.6411
CYP450 1A2 Inhibitor	Non-inhibitor	0.5000
CYP450 2C9 Inhibitor	Non-inhibitor	0.6434
CYP450 2D6 Inhibitor	Non-inhibitor	0.8563
CYP450 2C19 Inhibitor	Inhibitor	0.5107
CYP450 3A4 Inhibitor	Non-inhibitor	0.6485
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5907
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9016
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9113
AMES Toxicity	Non AMES toxic	0.7862
Carcinogens	Non-carcinogens	0.5554
Fish Toxicity	Low FHMT	0.7298
Tetrahymena Pyriformis Toxicity	High TPT	0.9663
Honey Bee Toxicity	High HBT	0.7835
Biodegradation	Ready biodegradable	0.8338
Acute Oral Toxicity	III	0.5946
Carcinogenicity (Three-class)	Non-required	0.5320

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0141	LogS
Caco-2 Permeability	1.5011	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4870	LD50, mol/kg
Fish Toxicity	1.4920	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0072	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	Aldehydes Sulfenyl compounds Ketones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Dialkyldisulfides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Furan - Dialkyldisulfide - Organic disulfide - Ketone - Oxacycle - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aldehyde - 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.