(S)-Methyl octanethioate

Chemical name	(S)-Methyl octanethioate
CAS number	2432-83-9
Flavouring type	substances
FL No.	12.282
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	546377
IUPAC Name	S-methyl octanethioate
InChI	InChI=1S/C9H18OS/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
InChI Key	UKPKZMMTLNIPKR-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCC(=O)SC
Molecular Formula	C9H18OS

From Pubchem

Property Name	Property Value
Molecular Weight	174.302
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	102.0
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 A 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 A w A C C A A A A A A g I A A A Q A A A A A A A A A B A A A A E A A A A A A B I g A A A A A A A A A A A A A A E I i I C 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	42.4
Monoisotopic Mass	174.108
Exact Mass	174.108
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9870
Human Intestinal Absorption	HIA+	0.9940
Caco-2 Permeability	Caco2+	0.7831
P-glycoprotein Substrate	Non-substrate	0.7051
P-glycoprotein Inhibitor	Non-inhibitor	0.9101
P-glycoprotein Inhibitor	Non-inhibitor	0.8794
Renal Organic Cation Transporter	Non-inhibitor	0.8913
Distribution
Subcellular localization	Mitochondria	0.3605
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8112
CYP450 2D6 Substrate	Non-substrate	0.8366
CYP450 3A4 Substrate	Non-substrate	0.6796
CYP450 1A2 Inhibitor	Inhibitor	0.5136
CYP450 2C9 Inhibitor	Non-inhibitor	0.8886
CYP450 2D6 Inhibitor	Non-inhibitor	0.9425
CYP450 2C19 Inhibitor	Non-inhibitor	0.9276
CYP450 3A4 Inhibitor	Non-inhibitor	0.9864
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8913
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9158
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8057
AMES Toxicity	Non AMES toxic	0.9723
Carcinogens	Non-carcinogens	0.5060
Fish Toxicity	High FHMT	0.9434
Tetrahymena Pyriformis Toxicity	High TPT	0.9792
Honey Bee Toxicity	High HBT	0.7877
Biodegradation	Ready biodegradable	0.5750
Acute Oral Toxicity	III	0.8249
Carcinogenicity (Three-class)	Non-required	0.7816

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9603	LogS
Caco-2 Permeability	1.5005	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1076	LD50, mol/kg
Fish Toxicity	0.5246	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5540	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acyl thioesters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acyl thioesters
Alternative Parents	Sulfenyl compounds Hydrocarbon derivatives Carbothioic S-esters Carboxylic acids and derivatives Organic oxides Carbonyl compounds Thioesters
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acyl thioester - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.