Allyl prop-1-enyl disulfide

Chemical name	Allyl prop-1-enyl disulfide
CAS number	33368-82-0
COE number	11433
Flavouring type	substances
FL No.	12.098
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	57357963
IUPAC Name	3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene
InChI	InChI=1S/C12H18S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h5-12H,3-4H2,1-2H3
InChI Key	TVGODXIWIVIPIJ-UHFFFAOYSA-N
Canonical SMILES	CC=CC(C=C)SSC(C=C)C=CC
Molecular Formula	C12H18S2

From Pubchem

Property Name	Property Value
Molecular Weight	226.396
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	192.0
CACTVS Substructure Key Fingerprint	A A A D c e B w A A B g 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 A A A A A A G A Q A A A A A C A C E Q A C C A A A A A A C A A C B C A A A A A A A g A A A I C A A A A A g A A A A A A Q A A A A A A A A A I A 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 A = =
Topological Polar Surface Area	50.6
Monoisotopic Mass	226.085
Exact Mass	226.085
XLogP3	None
XLogP3-AA	4.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9806
Human Intestinal Absorption	HIA+	0.9939
Caco-2 Permeability	Caco2+	0.6249
P-glycoprotein Substrate	Non-substrate	0.8263
P-glycoprotein Inhibitor	Non-inhibitor	0.8972
P-glycoprotein Inhibitor	Non-inhibitor	0.9924
Renal Organic Cation Transporter	Non-inhibitor	0.9274
Distribution
Subcellular localization	Lysosome	0.5746
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8153
CYP450 2D6 Substrate	Non-substrate	0.8575
CYP450 3A4 Substrate	Non-substrate	0.7411
CYP450 1A2 Inhibitor	Non-inhibitor	0.6686
CYP450 2C9 Inhibitor	Non-inhibitor	0.6759
CYP450 2D6 Inhibitor	Non-inhibitor	0.8856
CYP450 2C19 Inhibitor	Non-inhibitor	0.7071
CYP450 3A4 Inhibitor	Non-inhibitor	0.6841
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6110
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9562
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9652
AMES Toxicity	Non AMES toxic	0.8367
Carcinogens	Carcinogens	0.7285
Fish Toxicity	High FHMT	0.9787
Tetrahymena Pyriformis Toxicity	High TPT	0.7404
Honey Bee Toxicity	High HBT	0.9078
Biodegradation	Not ready biodegradable	0.8257
Acute Oral Toxicity	II	0.5754
Carcinogenicity (Three-class)	Non-required	0.5670

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4976	LogS
Caco-2 Permeability	1.6110	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5807	LD50, mol/kg
Fish Toxicity	0.4328	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3528	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Organic disulfides
Subclass	Dialkyldisulfides
Intermediate Tree Nodes	Not available
Direct Parent	Dialkyldisulfides
Alternative Parents	Sulfenyl compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dialkyldisulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.