PEG OLEATE

From www.fda.gov

2D Structure
CID	5364420
IUPAC Name	2-hydroxyethyl (Z)-octadec-9-enoate
InChI	InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10,21H,2-8,11-19H2,1H3/b10-9-
InChI Key	MUHFRORXWCGZGE-KTKRTIGZSA-N
Canonical SMILES	CCCCCCCCC=CCCCCCCCC(=O)OCCO
Molecular Formula	C20H38O3
Wikipedia	glycol oleate

From Pubchem

Property Name	Property Value
Molecular Weight	326.521
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	18
Complexity	274.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 M 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 C A A A C A C g g A I C C A A A B g 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 E B I A A Q A C A A A E g A A L 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	46.5
Monoisotopic Mass	326.282
Exact Mass	326.282
XLogP3	None
XLogP3-AA	6.9
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+	0.9076
Human Intestinal Absorption	HIA+	0.9934
Caco-2 Permeability	Caco2+	0.6476
P-glycoprotein Substrate	Non-substrate	0.5153
P-glycoprotein Inhibitor	Non-inhibitor	0.7695
P-glycoprotein Inhibitor	Non-inhibitor	0.7651
Renal Organic Cation Transporter	Non-inhibitor	0.8979
Distribution
Subcellular localization	Mitochondria	0.5313
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8096
CYP450 2D6 Substrate	Non-substrate	0.8679
CYP450 3A4 Substrate	Non-substrate	0.7126
CYP450 1A2 Inhibitor	Non-inhibitor	0.7120
CYP450 2C9 Inhibitor	Non-inhibitor	0.9251
CYP450 2D6 Inhibitor	Non-inhibitor	0.9371
CYP450 2C19 Inhibitor	Non-inhibitor	0.9030
CYP450 3A4 Inhibitor	Non-inhibitor	0.9125
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9386
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9541
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7560
AMES Toxicity	Non AMES toxic	0.9427
Carcinogens	Non-carcinogens	0.6353
Fish Toxicity	High FHMT	0.9406
Tetrahymena Pyriformis Toxicity	High TPT	0.9949
Honey Bee Toxicity	High HBT	0.6899
Biodegradation	Ready biodegradable	0.8424
Acute Oral Toxicity	III	0.7829
Carcinogenicity (Three-class)	Non-required	0.7229

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9712	LogS
Caco-2 Permeability	0.8113	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8550	LD50, mol/kg
Fish Toxicity	2.1031	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2277	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 Primary alcohols Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - 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.