DIETHYLENE GLYCOL MONOSTEARATE

Mainterm	DIETHYLENE GLYCOL MONOSTEARATE
CAS Reg.No.(or other ID)	106-11-6
Regnum	177.1200 176.200

From www.fda.gov

2D Structure
CID	7788
IUPAC Name	2-(2-hydroxyethoxy)ethyl octadecanoate
InChI	InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h23H,2-21H2,1H3
InChI Key	PWVUXRBUUYZMKM-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OCCOCCO
Molecular Formula	C22H44O4
Wikipedia	peg-2 stearate

From Pubchem

Property Name	Property Value
Molecular Weight	372.59
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	22
Complexity	281.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 C A A A C A C g g A I C C A A A B g 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 E B I A A A A C A A A E A A A D 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	55.8
Monoisotopic Mass	372.324
Exact Mass	372.324
XLogP3	None
XLogP3-AA	7.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.9091
Human Intestinal Absorption	HIA+	0.9564
Caco-2 Permeability	Caco2+	0.5743
P-glycoprotein Substrate	Substrate	0.5866
P-glycoprotein Inhibitor	Non-inhibitor	0.8111
P-glycoprotein Inhibitor	Non-inhibitor	0.8561
Renal Organic Cation Transporter	Non-inhibitor	0.8850
Distribution
Subcellular localization	Mitochondria	0.6346
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8056
CYP450 2D6 Substrate	Non-substrate	0.8616
CYP450 3A4 Substrate	Non-substrate	0.6616
CYP450 1A2 Inhibitor	Non-inhibitor	0.8673
CYP450 2C9 Inhibitor	Non-inhibitor	0.9073
CYP450 2D6 Inhibitor	Non-inhibitor	0.9398
CYP450 2C19 Inhibitor	Non-inhibitor	0.9053
CYP450 3A4 Inhibitor	Non-inhibitor	0.8959
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9694
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9462
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7115
AMES Toxicity	Non AMES toxic	0.9499
Carcinogens	Non-carcinogens	0.7318
Fish Toxicity	High FHMT	0.8367
Tetrahymena Pyriformis Toxicity	High TPT	0.8885
Honey Bee Toxicity	High HBT	0.6163
Biodegradation	Ready biodegradable	0.9482
Acute Oral Toxicity	IV	0.6410
Carcinogenicity (Three-class)	Non-required	0.7347

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0534	LogS
Caco-2 Permeability	0.6396	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6028	LD50, mol/kg
Fish Toxicity	3.0681	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5742	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 Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - 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.