Poly(1,4-benzene dicarboxylic acid dimethyl ester, 1,3-benzene dicarboxylic acid dimethyl ester, 1,4-butanediol, ethylen

Mainterm	Poly(1,4-benzene dicarboxylic acid dimethyl ester, 1,3-benzene dicarboxylic acid dimethyl ester, 1,4-butanediol, ethylen
CAS Reg.No.(or other ID)	64811-38-7
Regnum

From www.fda.gov

2D Structure
CID	6454968
IUPAC Name	butane-1,4-diol;dimethyl benzene-1,3-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;2-methyloxirane;oxirane
InChI	InChI=1S/2C10H10O4.C4H10O2.C3H6O.C2H4O/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;5-3-1-2-4-6;1-3-2-4-3;1-2-3-1/h2*3-6H,1-2H3;5-6H,1-4H2;3H,2H2,1H3;1-2H2
InChI Key	PLWURKOXXNHMAV-UHFFFAOYSA-N
Canonical SMILES	CC1CO1.COC(=O)C1=CC=C(C=C1)C(=O)OC.COC(=O)C1=CC(=CC=C1)C(=O)OC.C1CO1.C(CCO)CO
Molecular Formula	C29H40O12

From Pubchem

Property Name	Property Value
Molecular Weight	580.627
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	11
Complexity	449.0
CACTVS Substructure Key Fingerprint	A A A D c f 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 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 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 7 n i O Q A A C A A A A A A C A A A Q A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	171.0
Monoisotopic Mass	580.252
Exact Mass	580.252
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	41
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	5

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7299
Human Intestinal Absorption	HIA+	0.8098
Caco-2 Permeability	Caco2-	0.5415
P-glycoprotein Substrate	Substrate	0.8226
P-glycoprotein Inhibitor	Non-inhibitor	0.6184
P-glycoprotein Inhibitor	Inhibitor	0.5139
Renal Organic Cation Transporter	Non-inhibitor	0.8160
Distribution
Subcellular localization	Mitochondria	0.8034
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7577
CYP450 2D6 Substrate	Non-substrate	0.8357
CYP450 3A4 Substrate	Non-substrate	0.5178
CYP450 1A2 Inhibitor	Non-inhibitor	0.8022
CYP450 2C9 Inhibitor	Non-inhibitor	0.7625
CYP450 2D6 Inhibitor	Non-inhibitor	0.8856
CYP450 2C19 Inhibitor	Non-inhibitor	0.7509
CYP450 3A4 Inhibitor	Inhibitor	0.5183
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9203
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9232
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5514
AMES Toxicity	Non AMES toxic	0.6176
Carcinogens	Non-carcinogens	0.9026
Fish Toxicity	High FHMT	0.8151
Tetrahymena Pyriformis Toxicity	High TPT	0.9931
Honey Bee Toxicity	High HBT	0.5456
Biodegradation	Not ready biodegradable	0.7388
Acute Oral Toxicity	III	0.6827
Carcinogenicity (Three-class)	Non-required	0.6255

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2093	LogS
Caco-2 Permeability	0.9316	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3374	LD50, mol/kg
Fish Toxicity	1.7625	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9932	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	Phthalate esters m-Phthalate esters M-phthalic acid and derivatives Primary alcohols Hydrocarbon derivatives Methyl esters 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 - Meta-phthalic acid ester - Meta_phthalic_acid - Para_phthalic_acid - Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Ether - Oxirane - Dialkyl ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Primary alcohol - 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.