POLY(AZELAIC ACID-CO-DIPROPYLENE GLYCOL)

Mainterm	POLY(AZELAIC ACID-CO-DIPROPYLENE GLYCOL)
CAS Reg.No.(or other ID)	70811-78-8
Regnum	175.320

From www.fda.gov

2D Structure
CID	44147935
IUPAC Name	3-(3-hydroxypropoxy)propan-1-ol;nonanedioic acid
InChI	InChI=1S/C9H16O4.C6H14O3/c10-8(11)6-4-2-1-3-5-7-9(12)13;7-3-1-5-9-6-2-4-8/h1-7H2,(H,10,11)(H,12,13);7-8H,1-6H2
InChI Key	KXBZVMKDYRZZOC-UHFFFAOYSA-N
Canonical SMILES	C(CCCC(=O)O)CCCC(=O)O.C(CO)COCCCO
Molecular Formula	C15H30O7

From Pubchem

Property Name	Property Value
Molecular Weight	322.398
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Complexity	189.0
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 B 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 A E B I A A A A C Q A A F A A A A 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	124.0
Monoisotopic Mass	322.199
Exact Mass	322.199
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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+	0.8024
Human Intestinal Absorption	HIA+	0.7047
Caco-2 Permeability	Caco2-	0.6636
P-glycoprotein Substrate	Non-substrate	0.5541
P-glycoprotein Inhibitor	Non-inhibitor	0.9118
P-glycoprotein Inhibitor	Non-inhibitor	0.8035
Renal Organic Cation Transporter	Non-inhibitor	0.8790
Distribution
Subcellular localization	Mitochondria	0.8480
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8712
CYP450 2D6 Substrate	Non-substrate	0.8855
CYP450 3A4 Substrate	Non-substrate	0.7584
CYP450 1A2 Inhibitor	Non-inhibitor	0.9167
CYP450 2C9 Inhibitor	Non-inhibitor	0.9307
CYP450 2D6 Inhibitor	Non-inhibitor	0.9545
CYP450 2C19 Inhibitor	Non-inhibitor	0.9127
CYP450 3A4 Inhibitor	Non-inhibitor	0.8831
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9871
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8711
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8961
AMES Toxicity	Non AMES toxic	0.7879
Carcinogens	Non-carcinogens	0.8346
Fish Toxicity	High FHMT	0.7336
Tetrahymena Pyriformis Toxicity	High TPT	0.6069
Honey Bee Toxicity	High HBT	0.6238
Biodegradation	Ready biodegradable	0.8939
Acute Oral Toxicity	III	0.5470
Carcinogenicity (Three-class)	Non-required	0.6891

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0323	LogS
Caco-2 Permeability	0.3516	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5441	LD50, mol/kg
Fish Toxicity	2.9917	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0392	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 Dialkyl ethers
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Dicarboxylic acid or derivatives - Ether - Dialkyl ether - 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.