ETHYLENE GLYCOL DISTEARATE

From www.fda.gov

2D Structure
CID	61174
IUPAC Name	2-octadecanoyloxyethyl octadecanoate
InChI	InChI=1S/C38H74O4/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/h3-36H2,1-2H3
InChI Key	FPVVYTCTZKCSOJ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC
Molecular Formula	C38H74O4
Wikipedia	glycol distearate

From Pubchem

Property Name	Property Value
Molecular Weight	595.006
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	37
Complexity	499.0
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 A I A A C Q C A A A A A A A A A A A A A E A A A A B A B I A A A A C A A A E A A A C A A G 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	594.559
Exact Mass	594.559
XLogP3	None
XLogP3-AA	16.8
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	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9556
Human Intestinal Absorption	HIA+	0.9411
Caco-2 Permeability	Caco2+	0.6276
P-glycoprotein Substrate	Non-substrate	0.5876
P-glycoprotein Inhibitor	Non-inhibitor	0.7760
P-glycoprotein Inhibitor	Non-inhibitor	0.8020
Renal Organic Cation Transporter	Non-inhibitor	0.8852
Distribution
Subcellular localization	Mitochondria	0.8090
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8902
CYP450 2D6 Substrate	Non-substrate	0.8866
CYP450 3A4 Substrate	Non-substrate	0.6258
CYP450 1A2 Inhibitor	Non-inhibitor	0.8472
CYP450 2C9 Inhibitor	Non-inhibitor	0.9055
CYP450 2D6 Inhibitor	Non-inhibitor	0.9168
CYP450 2C19 Inhibitor	Non-inhibitor	0.9041
CYP450 3A4 Inhibitor	Non-inhibitor	0.9291
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8986
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9625
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8426
AMES Toxicity	Non AMES toxic	0.8381
Carcinogens	Non-carcinogens	0.5764
Fish Toxicity	High FHMT	0.9512
Tetrahymena Pyriformis Toxicity	High TPT	0.9884
Honey Bee Toxicity	High HBT	0.6494
Biodegradation	Ready biodegradable	0.8687
Acute Oral Toxicity	IV	0.8852
Carcinogenicity (Three-class)	Non-required	0.6472

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0391	LogS
Caco-2 Permeability	0.5984	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3596	LD50, mol/kg
Fish Toxicity	0.5237	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7588	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.