POLYETHYLENE GLYCOL (400) MONOLAURATE

Mainterm	POLYETHYLENE GLYCOL (400) MONOLAURATE
CAS Reg.No.(or other ID)	35179-86-3
Regnum	176.170 176.180 177.1200 178.1010 178.3530

From www.fda.gov

2D Structure
CID	10187601
IUPAC Name	2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dodecanoate
InChI	InChI=1S/C28H56O10/c1-2-3-4-5-6-7-8-9-10-11-28(30)38-27-26-37-25-24-36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-29/h29H,2-27H2,1H3
InChI Key	MWEOKSUOWKDVIK-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO
Molecular Formula	C28H56O10

From Pubchem

Property Name	Property Value
Molecular Weight	552.746
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	34
Complexity	453.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 P 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	111.0
Monoisotopic Mass	552.387
Exact Mass	552.387
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	38
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	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Dialkyl ethers
Direct Parent	Polyethylene glycols
Alternative Parents	Carboxylic acid esters Organic oxides Fatty acid esters Primary alcohols Hydrocarbon derivatives Monocarboxylic acids and derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Polyethylene glycol - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Primary alcohol - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).