trans-2-Methyl-4-propyl-1,3-oxathiane

Chemical name	trans-2-Methyl-4-propyl-1,3-oxathiane
CAS number	59324-17-3
Flavouring type	substances
FL No.	16.062
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	101010
IUPAC Name	2-methyl-4-propyl-1,3-oxathiane
InChI	InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChI Key	GKGOLPMYJJXRGD-UHFFFAOYSA-N
Canonical SMILES	CCCC1CCOC(S1)C
Molecular Formula	C8H16OS
Wikipedia	trans-2-methyl-4-propyl-1,3-oxathiane

From Pubchem

Property Name	Property Value
Molecular Weight	160.275
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	95.3
CACTVS Substructure Key Fingerprint	A A A D c e B w I A B A A A A A A A A A A A A A A A A A A A A A A A A k A A A A A A A A A A A A A A A A G g Q A A A A A C A C k w A K C A A A A B A g A A A A A A A A A A A A A A B A A A A A A A A A A A A I g A A A C A A A E A A A g A A G A Q 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	34.5
Monoisotopic Mass	160.092
Exact Mass	160.092
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9869
Human Intestinal Absorption	HIA+	0.9892
Caco-2 Permeability	Caco2+	0.6674
P-glycoprotein Substrate	Non-substrate	0.5901
P-glycoprotein Inhibitor	Non-inhibitor	0.9022
P-glycoprotein Inhibitor	Non-inhibitor	0.9346
Renal Organic Cation Transporter	Non-inhibitor	0.8421
Distribution
Subcellular localization	Lysosome	0.4403
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8363
CYP450 2D6 Substrate	Non-substrate	0.7669
CYP450 3A4 Substrate	Non-substrate	0.6778
CYP450 1A2 Inhibitor	Non-inhibitor	0.5455
CYP450 2C9 Inhibitor	Non-inhibitor	0.7786
CYP450 2D6 Inhibitor	Non-inhibitor	0.8875
CYP450 2C19 Inhibitor	Non-inhibitor	0.6951
CYP450 3A4 Inhibitor	Non-inhibitor	0.9066
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7478
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9027
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8289
AMES Toxicity	Non AMES toxic	0.9298
Carcinogens	Non-carcinogens	0.8031
Fish Toxicity	High FHMT	0.6586
Tetrahymena Pyriformis Toxicity	High TPT	0.9895
Honey Bee Toxicity	High HBT	0.7073
Biodegradation	Not ready biodegradable	0.8106
Acute Oral Toxicity	III	0.8682
Carcinogenicity (Three-class)	Non-required	0.6203

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9818	LogS
Caco-2 Permeability	1.5343	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9317	LD50, mol/kg
Fish Toxicity	1.5209	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6007	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Oxathianes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Oxathianes
Alternative Parents	Organooxygen compounds Hydrocarbon derivatives Oxacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	1,3-oxathiane - Monothioacetal - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as oxathianes. These are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane.