TRIETHYLENE GLYCOL DICAPRYLATE

Mainterm	TRIETHYLENE GLYCOL DICAPRYLATE
CAS Reg.No.(or other ID)	106-10-5
Regnum	177.2600

From www.fda.gov

2D Structure
CID	221542
IUPAC Name	2-[2-(2-octanoyloxyethoxy)ethoxy]ethyl octanoate
InChI	InChI=1S/C22H42O6/c1-3-5-7-9-11-13-21(23)27-19-17-25-15-16-26-18-20-28-22(24)14-12-10-8-6-4-2/h3-20H2,1-2H3
InChI Key	YJGHMLJGPSVSLF-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC
Molecular Formula	C22H42O6

From Pubchem

Property Name	Property Value
Molecular Weight	402.572
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	23
Complexity	325.0
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 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	71.1
Monoisotopic Mass	402.298
Exact Mass	402.298
XLogP3	None
XLogP3-AA	5.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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+	0.9672
Human Intestinal Absorption	HIA+	0.9678
Caco-2 Permeability	Caco2+	0.6152
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.7215
P-glycoprotein Inhibitor	Non-inhibitor	0.8543
Renal Organic Cation Transporter	Non-inhibitor	0.8796
Distribution
Subcellular localization	Mitochondria	0.7491
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8900
CYP450 2D6 Substrate	Non-substrate	0.8768
CYP450 3A4 Substrate	Non-substrate	0.6152
CYP450 1A2 Inhibitor	Non-inhibitor	0.8669
CYP450 2C9 Inhibitor	Non-inhibitor	0.9130
CYP450 2D6 Inhibitor	Non-inhibitor	0.9171
CYP450 2C19 Inhibitor	Non-inhibitor	0.9053
CYP450 3A4 Inhibitor	Non-inhibitor	0.9299
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9430
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9380
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8128
AMES Toxicity	Non AMES toxic	0.7184
Carcinogens	Non-carcinogens	0.5966
Fish Toxicity	High FHMT	0.9298
Tetrahymena Pyriformis Toxicity	High TPT	0.9284
Honey Bee Toxicity	High HBT	0.6171
Biodegradation	Ready biodegradable	0.9264
Acute Oral Toxicity	IV	0.6477
Carcinogenicity (Three-class)	Non-required	0.6437

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5649	LogS
Caco-2 Permeability	0.6565	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7578	LD50, mol/kg
Fish Toxicity	0.6745	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3766	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 Organic oxides Dicarboxylic acids and derivatives Carbonyl compounds Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Ether - Dialkyl ether - 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.