TRIETHYLENE GLYCOL CETYL ETHER

Mainterm	TRIETHYLENE GLYCOL CETYL ETHER
CAS Reg.No.(or other ID)	4484-59-7
Regnum	178.3770

From www.fda.gov

2D Structure
CID	4639427
IUPAC Name	2-[2-(2-hexadecoxyethoxy)ethoxy]ethanol
InChI	InChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-19-21-26-22-20-25-18-16-23/h23H,2-22H2,1H3
InChI Key	FSVRFCBLVIJHQY-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCOCCOCCOCCO
Molecular Formula	C22H46O4
Wikipedia	ceteth-3

From Pubchem

Property Name	Property Value
Molecular Weight	374.606
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	23
Complexity	236.0
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 A A A A B g 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 B E A I A A A A C A A A E A A A D A A G A w K 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 = =
Topological Polar Surface Area	47.9
Monoisotopic Mass	374.34
Exact Mass	374.34
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+	0.9014
Human Intestinal Absorption	HIA+	0.9772
Caco-2 Permeability	Caco2+	0.5845
P-glycoprotein Substrate	Substrate	0.5920
P-glycoprotein Inhibitor	Non-inhibitor	0.7049
P-glycoprotein Inhibitor	Non-inhibitor	0.7792
Renal Organic Cation Transporter	Non-inhibitor	0.8692
Distribution
Subcellular localization	Lysosome	0.5214
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8110
CYP450 2D6 Substrate	Non-substrate	0.8399
CYP450 3A4 Substrate	Non-substrate	0.6560
CYP450 1A2 Inhibitor	Non-inhibitor	0.8827
CYP450 2C9 Inhibitor	Non-inhibitor	0.9012
CYP450 2D6 Inhibitor	Non-inhibitor	0.9422
CYP450 2C19 Inhibitor	Non-inhibitor	0.8825
CYP450 3A4 Inhibitor	Non-inhibitor	0.8600
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9575
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8785
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6575
AMES Toxicity	Non AMES toxic	0.9517
Carcinogens	Non-carcinogens	0.6604
Fish Toxicity	High FHMT	0.6073
Tetrahymena Pyriformis Toxicity	High TPT	0.6318
Honey Bee Toxicity	High HBT	0.6490
Biodegradation	Ready biodegradable	0.8465
Acute Oral Toxicity	III	0.7253
Carcinogenicity (Three-class)	Non-required	0.7455

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6314	LogS
Caco-2 Permeability	0.6972	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7143	LD50, mol/kg
Fish Toxicity	3.4021	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1744	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	Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Polyethylene glycol - Hydrocarbon derivative - Primary alcohol - 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).