POLYOXYETHYLENE DIOLEATE

From www.fda.gov

2D Structure
CID	5378708
IUPAC Name	2-[(Z)-octadec-9-enoyl]oxyethyl (Z)-octadec-9-enoate
InChI	InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChI Key	NKSOSPOXQKNIKJ-CLFAGFIQSA-N
Canonical SMILES	CCCCCCCCC=CCCCCCCCC(=O)OCCOC(=O)CCCCCCCC=CCCCCCCCC
Molecular Formula	C38H70O4
Wikipedia	ethylene glycol dioleate

From Pubchem

Property Name	Property Value
Molecular Weight	590.974
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	35
Complexity	571.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O 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 A A G g A A A A A A C A C g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A E A A A g B A B I A A Q A C A A A E g A A K 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	52.6
Monoisotopic Mass	590.527
Exact Mass	590.527
XLogP3	None
XLogP3-AA	15.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	42
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9581
Human Intestinal Absorption	HIA+	0.9704
Caco-2 Permeability	Caco2+	0.6392
P-glycoprotein Substrate	Non-substrate	0.5507
P-glycoprotein Inhibitor	Non-inhibitor	0.7103
P-glycoprotein Inhibitor	Non-inhibitor	0.7190
Renal Organic Cation Transporter	Non-inhibitor	0.8878
Distribution
Subcellular localization	Mitochondria	0.7413
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8756
CYP450 2D6 Substrate	Non-substrate	0.8849
CYP450 3A4 Substrate	Non-substrate	0.5972
CYP450 1A2 Inhibitor	Non-inhibitor	0.8046
CYP450 2C9 Inhibitor	Non-inhibitor	0.9108
CYP450 2D6 Inhibitor	Non-inhibitor	0.9163
CYP450 2C19 Inhibitor	Non-inhibitor	0.8888
CYP450 3A4 Inhibitor	Non-inhibitor	0.8956
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8477
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9512
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8622
AMES Toxicity	Non AMES toxic	0.8626
Carcinogens	Non-carcinogens	0.5906
Fish Toxicity	High FHMT	0.9848
Tetrahymena Pyriformis Toxicity	High TPT	0.9992
Honey Bee Toxicity	High HBT	0.6982
Biodegradation	Ready biodegradable	0.8131
Acute Oral Toxicity	IV	0.8856
Carcinogenicity (Three-class)	Non-required	0.6629

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3516	LogS
Caco-2 Permeability	0.5819	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4105	LD50, mol/kg
Fish Toxicity	0.0593	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0108	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 Hydrocarbon derivatives Carbonyl compounds Dicarboxylic acids and derivatives Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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.