MERCAPTOETHYL OLEATE

From www.fda.gov

2D Structure
CID	6436848
IUPAC Name	2-sulfanylethyl (Z)-octadec-9-enoate
InChI	InChI=1S/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h9-10,23H,2-8,11-19H2,1H3/b10-9-
InChI Key	WEMJWKKJHSZRQT-KTKRTIGZSA-N
Canonical SMILES	CCCCCCCCC=CCCCCCCCC(=O)OCCS
Molecular Formula	C20H38O2S
Wikipedia	mercaptoethyl oleate

From Pubchem

Property Name	Property Value
Molecular Weight	342.582
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	18
Complexity	277.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 M 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 k w A K C C A A A B A S I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A C A A A E g A A I A A O I y K 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	27.3
Monoisotopic Mass	342.259
Exact Mass	342.259
XLogP3	None
XLogP3-AA	7.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9705
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6982
P-glycoprotein Substrate	Non-substrate	0.6355
P-glycoprotein Inhibitor	Non-inhibitor	0.7396
P-glycoprotein Inhibitor	Non-inhibitor	0.8465
Renal Organic Cation Transporter	Non-inhibitor	0.8824
Distribution
Subcellular localization	Mitochondria	0.3557
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8210
CYP450 2D6 Substrate	Non-substrate	0.8560
CYP450 3A4 Substrate	Non-substrate	0.7095
CYP450 1A2 Inhibitor	Non-inhibitor	0.5677
CYP450 2C9 Inhibitor	Non-inhibitor	0.9185
CYP450 2D6 Inhibitor	Non-inhibitor	0.9217
CYP450 2C19 Inhibitor	Non-inhibitor	0.8826
CYP450 3A4 Inhibitor	Non-inhibitor	0.9316
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7904
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8756
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8007
AMES Toxicity	Non AMES toxic	0.9390
Carcinogens	Non-carcinogens	0.5217
Fish Toxicity	High FHMT	0.9811
Tetrahymena Pyriformis Toxicity	High TPT	0.9862
Honey Bee Toxicity	High HBT	0.7832
Biodegradation	Ready biodegradable	0.5811
Acute Oral Toxicity	III	0.5673
Carcinogenicity (Three-class)	Non-required	0.6797

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2161	LogS
Caco-2 Permeability	1.2522	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3233	LD50, mol/kg
Fish Toxicity	1.1555	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8280	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Alkylthiols Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkylthiol - 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 acid esters. These are carboxylic ester derivatives of a fatty acid.