POLY(ETHYLENE GLYCOL ADIPATE)

Mainterm	POLY(ETHYLENE GLYCOL ADIPATE)
CAS Reg.No.(or other ID)	24938-37-2
Regnum	175.105 175.300 175.320

From www.fda.gov

2D Structure
CID	6454865
IUPAC Name	ethane-1,2-diol;hexanedioic acid
InChI	InChI=1S/C6H10O4.C2H6O2/c7-5(8)3-1-2-4-6(9)10;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChI Key	FZWBABZIGXEXES-UHFFFAOYSA-N
Canonical SMILES	C(CCC(=O)O)CC(=O)O.C(CO)O
Molecular Formula	C8H16O6

From Pubchem

Property Name	Property Value
Molecular Weight	208.21
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Complexity	120.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 A C A A A A 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 A Q A A E A A A B 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	115.0
Monoisotopic Mass	208.095
Exact Mass	208.095
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.5842
Human Intestinal Absorption	HIA-	0.6819
Caco-2 Permeability	Caco2-	0.7872
P-glycoprotein Substrate	Non-substrate	0.5938
P-glycoprotein Inhibitor	Non-inhibitor	0.9734
P-glycoprotein Inhibitor	Non-inhibitor	0.9713
Renal Organic Cation Transporter	Non-inhibitor	0.9337
Distribution
Subcellular localization	Mitochondria	0.8235
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8595
CYP450 2D6 Substrate	Non-substrate	0.8793
CYP450 3A4 Substrate	Non-substrate	0.7581
CYP450 1A2 Inhibitor	Non-inhibitor	0.8800
CYP450 2C9 Inhibitor	Non-inhibitor	0.9168
CYP450 2D6 Inhibitor	Non-inhibitor	0.9674
CYP450 2C19 Inhibitor	Non-inhibitor	0.9403
CYP450 3A4 Inhibitor	Non-inhibitor	0.9416
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9918
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9708
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8986
AMES Toxicity	Non AMES toxic	0.8956
Carcinogens	Non-carcinogens	0.8771
Fish Toxicity	High FHMT	0.7107
Tetrahymena Pyriformis Toxicity	Low TPT	0.8588
Honey Bee Toxicity	High HBT	0.5356
Biodegradation	Ready biodegradable	0.9307
Acute Oral Toxicity	III	0.5605
Carcinogenicity (Three-class)	Non-required	0.7407

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.5392	LogS
Caco-2 Permeability	-0.0861	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6688	LD50, mol/kg
Fish Toxicity	3.0722	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.8115	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Carbonyl compounds Primary alcohols Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Carboxylic acids 1,2-diols
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Dicarboxylic acid or derivatives - 1,2-diol - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.