S-Prenyl thioisobutyrate

Chemical name	S-Prenyl thioisobutyrate
CAS number	53626-94-1
Flavouring type	substances
FL No.	12.196
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	JECFA

From webgate.ec.europa.eu

2D Structure
CID	71438214
IUPAC Name	S-(3-methylbut-2-enyl) 2-methylpropanethioate
InChI	InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
InChI Key	GZNOAIURTRJISH-UHFFFAOYSA-N
Canonical SMILES	CC(C)C(=O)SCC=C(C)C
Molecular Formula	C9H16OS
Wikipedia	S-prenyl thioisobutyrate

From Pubchem

Property Name	Property Value
Molecular Weight	172.286
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	155.0
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 D Q C E w A C C A A A A A A i I A i B S A A A A A A A A A B A A C A E A A A A A A A A g A Q A A A A A A A A A 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 = =
Topological Polar Surface Area	42.4
Monoisotopic Mass	172.092
Exact Mass	172.092
XLogP3	None
XLogP3-AA	3.2
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+	0.9648
Human Intestinal Absorption	HIA+	0.9970
Caco-2 Permeability	Caco2+	0.6485
P-glycoprotein Substrate	Non-substrate	0.6849
P-glycoprotein Inhibitor	Non-inhibitor	0.7804
P-glycoprotein Inhibitor	Non-inhibitor	0.9095
Renal Organic Cation Transporter	Non-inhibitor	0.8778
Distribution
Subcellular localization	Nucleus	0.4102
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7825
CYP450 2D6 Substrate	Non-substrate	0.8572
CYP450 3A4 Substrate	Non-substrate	0.5659
CYP450 1A2 Inhibitor	Non-inhibitor	0.6826
CYP450 2C9 Inhibitor	Non-inhibitor	0.8198
CYP450 2D6 Inhibitor	Non-inhibitor	0.9218
CYP450 2C19 Inhibitor	Non-inhibitor	0.8298
CYP450 3A4 Inhibitor	Non-inhibitor	0.9734
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6171
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9648
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9155
AMES Toxicity	Non AMES toxic	0.8780
Carcinogens	Carcinogens	0.6431
Fish Toxicity	High FHMT	0.9379
Tetrahymena Pyriformis Toxicity	High TPT	0.9969
Honey Bee Toxicity	High HBT	0.9139
Biodegradation	Ready biodegradable	0.5186
Acute Oral Toxicity	III	0.5508
Carcinogenicity (Three-class)	Non-required	0.5779

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0058	LogS
Caco-2 Permeability	1.5967	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0171	LD50, mol/kg
Fish Toxicity	0.4725	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7610	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Thiocarboxylic acids and derivatives
Subclass	Thioesters
Intermediate Tree Nodes	Not available
Direct Parent	Thioesters
Alternative Parents	Sulfenyl compounds Hydrocarbon derivatives Carbothioic S-esters Carboxylic acids and derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - 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 thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).