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

Chemical name	2,5-Dimethyl-3-(methyldithio)furan
CAS number	61197-06-6
Flavouring type	substances
FL No.	13.113
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	20313888
IUPAC Name	2,5-dimethyl-3-(methyldisulfanyl)furan
InChI	InChI=1S/C7H10OS2/c1-5-4-7(10-9-3)6(2)8-5/h4H,1-3H3
InChI Key	ZZXDUGZYDILQMO-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(O1)C)SSC
Molecular Formula	C7H10OS2

From Pubchem

Property Name	Property Value
Molecular Weight	174.276
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	108.0
CACTVS Substructure Key Fingerprint	A A A D c c B g I 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 A 0 A C y B Y A A B E C I A K B S A A A G C A A k I A A A i B s 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 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	63.7
Monoisotopic Mass	174.017
Exact Mass	174.017
XLogP3	None
XLogP3-AA	2.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9895
Human Intestinal Absorption	HIA+	0.9863
Caco-2 Permeability	Caco2+	0.5907
P-glycoprotein Substrate	Non-substrate	0.7965
P-glycoprotein Inhibitor	Non-inhibitor	0.7412
P-glycoprotein Inhibitor	Non-inhibitor	0.9240
Renal Organic Cation Transporter	Non-inhibitor	0.8480
Distribution
Subcellular localization	Mitochondria	0.4612
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7772
CYP450 2D6 Substrate	Non-substrate	0.8010
CYP450 3A4 Substrate	Non-substrate	0.6698
CYP450 1A2 Inhibitor	Inhibitor	0.6280
CYP450 2C9 Inhibitor	Non-inhibitor	0.5907
CYP450 2D6 Inhibitor	Non-inhibitor	0.8608
CYP450 2C19 Inhibitor	Inhibitor	0.5442
CYP450 3A4 Inhibitor	Non-inhibitor	0.8584
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8156
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9291
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9173
AMES Toxicity	Non AMES toxic	0.7423
Carcinogens	Non-carcinogens	0.6629
Fish Toxicity	High FHMT	0.5166
Tetrahymena Pyriformis Toxicity	High TPT	0.5112
Honey Bee Toxicity	High HBT	0.8127
Biodegradation	Not ready biodegradable	0.8084
Acute Oral Toxicity	II	0.4708
Carcinogenicity (Three-class)	Non-required	0.3703

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6293	LogS
Caco-2 Permeability	1.6951	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6243	LD50, mol/kg
Fish Toxicity	1.4590	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0552	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 Organooxygen compounds Organic disulfides Hydrocarbon derivatives Oxacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Furan - Organic disulfide - Oxacycle - Sulfenyl compound - 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.