BIS(2-ETHYLHEXYL) AZELATE

From www.fda.gov

2D Structure
CID	7642
IUPAC Name	bis(2-ethylhexyl) nonanedioate
InChI	InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3
InChI Key	ZDWGXBPVPXVXMQ-UHFFFAOYSA-N
Canonical SMILES	CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
Molecular Formula	C25H48O4
Wikipedia	bis(2-ethylhexyl) azelate

From Pubchem

Property Name	Property Value
Molecular Weight	412.655
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	22
Complexity	358.0
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 D Q 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 A A B I A A A A C A A A E A A A A A A G I y K C 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 = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	412.355
Exact Mass	412.355
XLogP3	None
XLogP3-AA	8.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9503
Human Intestinal Absorption	HIA+	0.9446
Caco-2 Permeability	Caco2+	0.6490
P-glycoprotein Substrate	Non-substrate	0.6106
P-glycoprotein Inhibitor	Non-inhibitor	0.8012
P-glycoprotein Inhibitor	Non-inhibitor	0.7571
Renal Organic Cation Transporter	Non-inhibitor	0.8936
Distribution
Subcellular localization	Mitochondria	0.7773
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8768
CYP450 2D6 Substrate	Non-substrate	0.8961
CYP450 3A4 Substrate	Non-substrate	0.6090
CYP450 1A2 Inhibitor	Non-inhibitor	0.8744
CYP450 2C9 Inhibitor	Non-inhibitor	0.9083
CYP450 2D6 Inhibitor	Non-inhibitor	0.9123
CYP450 2C19 Inhibitor	Non-inhibitor	0.9078
CYP450 3A4 Inhibitor	Non-inhibitor	0.9003
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8937
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9204
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8638
AMES Toxicity	Non AMES toxic	0.9217
Carcinogens	Carcinogens	0.5128
Fish Toxicity	High FHMT	0.9528
Tetrahymena Pyriformis Toxicity	High TPT	0.9953
Honey Bee Toxicity	High HBT	0.7172
Biodegradation	Ready biodegradable	0.8171
Acute Oral Toxicity	IV	0.7719
Carcinogenicity (Three-class)	Non-required	0.6650

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5977	LogS
Caco-2 Permeability	0.7190	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3561	LD50, mol/kg
Fish Toxicity	0.3974	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2900	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.