POLY(ADIPIC ACID-CO-1,6-HEXANEDIOL-CO-ISOPHTHALIC ACID)

Mainterm	POLY(ADIPIC ACID-CO-1,6-HEXANEDIOL-CO-ISOPHTHALIC ACID)
CAS Reg.No.(or other ID)	38783-61-8
Regnum	177.1390

From www.fda.gov

2D Structure
CID	70655549
IUPAC Name	hexanedioic acid;3-(6-hydroxyhexoxycarbonyl)benzoic acid
InChI	InChI=1S/C14H18O5.C6H10O4/c15-8-3-1-2-4-9-19-14(18)12-7-5-6-11(10-12)13(16)17;7-5(8)3-1-2-4-6(9)10/h5-7,10,15H,1-4,8-9H2,(H,16,17);1-4H2,(H,7,8)(H,9,10)
InChI Key	TYEIEZHFLYWLCG-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC(=C1)C(=O)OCCCCCCO)C(=O)O.C(CCC(=O)O)CC(=O)O
Molecular Formula	C20H28O9

From Pubchem

Property Name	Property Value
Molecular Weight	412.435
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Complexity	403.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A C g m A I w C I A A B g C I A i D S C A A C A A A k A A A I i A E A C M g I N j K A N R i C c Q A k w A E I u Y e I 7 m i O A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	158.0
Monoisotopic Mass	412.173
Exact Mass	412.173
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
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+	0.6593
Human Intestinal Absorption	HIA+	0.7259
Caco-2 Permeability	Caco2-	0.6271
P-glycoprotein Substrate	Non-substrate	0.5403
P-glycoprotein Inhibitor	Non-inhibitor	0.9348
P-glycoprotein Inhibitor	Non-inhibitor	0.8206
Renal Organic Cation Transporter	Non-inhibitor	0.8308
Distribution
Subcellular localization	Mitochondria	0.9273
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8461
CYP450 2D6 Substrate	Non-substrate	0.9072
CYP450 3A4 Substrate	Non-substrate	0.7680
CYP450 1A2 Inhibitor	Non-inhibitor	0.9375
CYP450 2C9 Inhibitor	Non-inhibitor	0.9201
CYP450 2D6 Inhibitor	Non-inhibitor	0.9378
CYP450 2C19 Inhibitor	Non-inhibitor	0.8838
CYP450 3A4 Inhibitor	Non-inhibitor	0.8829
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9589
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8909
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8301
AMES Toxicity	Non AMES toxic	0.8525
Carcinogens	Non-carcinogens	0.9036
Fish Toxicity	High FHMT	0.9381
Tetrahymena Pyriformis Toxicity	High TPT	0.9964
Honey Bee Toxicity	High HBT	0.5727
Biodegradation	Ready biodegradable	0.8683
Acute Oral Toxicity	III	0.5909
Carcinogenicity (Three-class)	Non-required	0.7014

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8683	LogS
Caco-2 Permeability	0.5445	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8464	LD50, mol/kg
Fish Toxicity	2.3988	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8931	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives - Phthalate esters
Direct Parent	m-Phthalate esters
Alternative Parents	Carboxylic acid esters Medium-chain fatty acids Benzoic acids M-phthalic acid and derivatives Primary alcohols Hydrocarbon derivatives Organic oxides Benzoyl derivatives Dicarboxylic acids and derivatives Benzoic acid esters Fatty alcohols Carbonyl compounds Carboxylic acids
Molecular Framework	Not available
Substituents	Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzoic acid - Fatty alcohol - Benzoyl - Medium-chain fatty acid - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Primary alcohol - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.