Poly(1,4-benzene dicarboxylic acid dimethyl ester, 1,4-butanediol, ethylene oxide, propylene oxide

Mainterm	Poly(1,4-benzene dicarboxylic acid dimethyl ester, 1,4-butanediol, ethylene oxide, propylene oxide
CAS Reg.No.(or other ID)	64811-37-6
Regnum

From www.fda.gov

2D Structure
CID	6454967
IUPAC Name	butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;2-methyloxirane;oxirane
InChI	InChI=1S/C10H10O4.C4H10O2.C3H6O.C2H4O/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;5-3-1-2-4-6;1-3-2-4-3;1-2-3-1/h3-6H,1-2H3;5-6H,1-4H2;3H,2H2,1H3;1-2H2
InChI Key	CCGHUARZJYVTPL-UHFFFAOYSA-N
Canonical SMILES	CC1CO1.COC(=O)C1=CC=C(C=C1)C(=O)OC.C1CO1.C(CCO)CO
Molecular Formula	C19H30O8

From Pubchem

Property Name	Property Value
Molecular Weight	386.441
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Complexity	246.0
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 E i Q 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 B S g m A I y 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 A c Q A k w A E I q 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	118.0
Monoisotopic Mass	386.194
Exact Mass	386.194
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	4

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7549
Human Intestinal Absorption	HIA+	0.7785
Caco-2 Permeability	Caco2-	0.5365
P-glycoprotein Substrate	Substrate	0.7823
P-glycoprotein Inhibitor	Non-inhibitor	0.8219
P-glycoprotein Inhibitor	Non-inhibitor	0.7410
Renal Organic Cation Transporter	Non-inhibitor	0.8705
Distribution
Subcellular localization	Mitochondria	0.7923
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7978
CYP450 2D6 Substrate	Non-substrate	0.8308
CYP450 3A4 Substrate	Non-substrate	0.5708
CYP450 1A2 Inhibitor	Non-inhibitor	0.8217
CYP450 2C9 Inhibitor	Non-inhibitor	0.8142
CYP450 2D6 Inhibitor	Non-inhibitor	0.9113
CYP450 2C19 Inhibitor	Non-inhibitor	0.7926
CYP450 3A4 Inhibitor	Non-inhibitor	0.6003
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9658
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9192
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7550
AMES Toxicity	Non AMES toxic	0.5540
Carcinogens	Non-carcinogens	0.9035
Fish Toxicity	High FHMT	0.5613
Tetrahymena Pyriformis Toxicity	High TPT	0.9833
Honey Bee Toxicity	High HBT	0.5632
Biodegradation	Ready biodegradable	0.5510
Acute Oral Toxicity	III	0.6988
Carcinogenicity (Three-class)	Non-required	0.6234

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5446	LogS
Caco-2 Permeability	0.9461	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2447	LD50, mol/kg
Fish Toxicity	2.0903	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6734	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	p-Phthalate esters
Alternative Parents	Methyl esters Primary alcohols Hydrocarbon derivatives Organic oxides P-phthalic acid and derivatives Benzoyl derivatives Dicarboxylic acids and derivatives Oxacyclic compounds Benzoic acid esters Epoxides Dialkyl ethers
Molecular Framework	Not available
Substituents	Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Oxacycle - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Primary alcohol - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.