DIBUTOXYETHOXYETHYL ADIPATE

Mainterm	DIBUTOXYETHOXYETHYL ADIPATE
CAS Reg.No.(or other ID)	141-17-3
Regnum	177.2600

From www.fda.gov

2D Structure
CID	8836
IUPAC Name	bis[2-(2-butoxyethoxy)ethyl] hexanedioate
InChI	InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3
InChI Key	SCABKEBYDRTODC-UHFFFAOYSA-N
Canonical SMILES	CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
Molecular Formula	C22H42O8
Wikipedia	bis(2-(2-butoxyethoxy)ethyl) adipate

From Pubchem

Property Name	Property Value
Molecular Weight	434.57
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	25
Complexity	353.0
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 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 S 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 = =
Topological Polar Surface Area	89.5
Monoisotopic Mass	434.288
Exact Mass	434.288
XLogP3	None
XLogP3-AA	2.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
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+	0.9560
Human Intestinal Absorption	HIA+	0.9765
Caco-2 Permeability	Caco2+	0.6067
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.7347
P-glycoprotein Inhibitor	Non-inhibitor	0.8832
Renal Organic Cation Transporter	Non-inhibitor	0.8868
Distribution
Subcellular localization	Mitochondria	0.7804
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8842
CYP450 2D6 Substrate	Non-substrate	0.8742
CYP450 3A4 Substrate	Non-substrate	0.6423
CYP450 1A2 Inhibitor	Non-inhibitor	0.8528
CYP450 2C9 Inhibitor	Non-inhibitor	0.8814
CYP450 2D6 Inhibitor	Non-inhibitor	0.9359
CYP450 2C19 Inhibitor	Non-inhibitor	0.8768
CYP450 3A4 Inhibitor	Non-inhibitor	0.9478
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9456
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9356
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8769
AMES Toxicity	Non AMES toxic	0.7989
Carcinogens	Non-carcinogens	0.5930
Fish Toxicity	High FHMT	0.9510
Tetrahymena Pyriformis Toxicity	High TPT	0.9528
Honey Bee Toxicity	High HBT	0.6392
Biodegradation	Ready biodegradable	0.9099
Acute Oral Toxicity	IV	0.6477
Carcinogenicity (Three-class)	Non-required	0.6372

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5189	LogS
Caco-2 Permeability	0.7580	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8657	LD50, mol/kg
Fish Toxicity	0.9333	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3899	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.