POLY(1,4-BUTYLENE GLYCOL-CO-POLYBUTYLENE GLYCOL-CO-TEREPHTHALIC ACID)

Mainterm	POLY(1,4-BUTYLENE GLYCOL-CO-POLYBUTYLENE GLYCOL-CO-TEREPHTHALIC ACID)
CAS Reg.No.(or other ID)	37282-12-5
Regnum	177.1590

From www.fda.gov

2D Structure
CID	71943
IUPAC Name	4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoic acid
InChI	InChI=1S/C24H26O9/c25-13-1-2-14-31-23(29)19-9-11-20(12-10-19)24(30)33-16-4-3-15-32-22(28)18-7-5-17(6-8-18)21(26)27/h5-12,25H,1-4,13-16H2,(H,26,27)
InChI Key	BKEHTHXBXZNSIH-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1C(=O)O)C(=O)OCCCCOC(=O)C2=CC=C(C=C2)C(=O)OCCCCO
Molecular Formula	C24H26O9

From Pubchem

Property Name	Property Value
Molecular Weight	458.463
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	16
Complexity	632.0
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 Y A A A A A A A A A A B Q 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 f I y D C O Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	136.0
Monoisotopic Mass	458.158
Exact Mass	458.158
XLogP3	None
XLogP3-AA	3.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	33
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+	0.7742
Human Intestinal Absorption	HIA+	0.7299
Caco-2 Permeability	Caco2-	0.5956
P-glycoprotein Substrate	Substrate	0.5454
P-glycoprotein Inhibitor	Non-inhibitor	0.8374
P-glycoprotein Inhibitor	Non-inhibitor	0.7573
Renal Organic Cation Transporter	Non-inhibitor	0.7930
Distribution
Subcellular localization	Mitochondria	0.9239
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7992
CYP450 2D6 Substrate	Non-substrate	0.9126
CYP450 3A4 Substrate	Non-substrate	0.7285
CYP450 1A2 Inhibitor	Non-inhibitor	0.8395
CYP450 2C9 Inhibitor	Non-inhibitor	0.8502
CYP450 2D6 Inhibitor	Non-inhibitor	0.9119
CYP450 2C19 Inhibitor	Non-inhibitor	0.7811
CYP450 3A4 Inhibitor	Non-inhibitor	0.8106
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8385
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9276
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6667
AMES Toxicity	Non AMES toxic	0.8834
Carcinogens	Non-carcinogens	0.8946
Fish Toxicity	High FHMT	0.9499
Tetrahymena Pyriformis Toxicity	High TPT	0.9846
Honey Bee Toxicity	High HBT	0.5377
Biodegradation	Ready biodegradable	0.6989
Acute Oral Toxicity	III	0.6360
Carcinogenicity (Three-class)	Non-required	0.6796

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1682	LogS
Caco-2 Permeability	0.5433	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0485	LD50, mol/kg
Fish Toxicity	1.9184	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1735	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tetracarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tetracarboxylic acids and derivatives
Alternative Parents	Carboxylic acid esters Benzoic acids Primary alcohols Hydrocarbon derivatives p-Phthalate esters Organic oxides P-phthalic acid and derivatives Benzoyl derivatives Benzoic acid esters Carboxylic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phthalate ester - Para-phthalic acid ester - Tetracarboxylic acid or derivatives - Para_phthalic_acid - Benzoate ester - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Primary alcohol - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.