POLY(ETHYLENE GLYCOL DIMETHACRYLATE-CO-METHYL METHACRYLATE)

Mainterm	POLY(ETHYLENE GLYCOL DIMETHACRYLATE-CO-METHYL METHACRYLATE)
CAS Reg.No.(or other ID)	25777-71-3
Regnum	177.1010

From www.fda.gov

2D Structure
CID	3080735
IUPAC Name	methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
InChI	InChI=1S/C10H14O4.C5H8O2/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-4(2)5(6)7-3/h1,3,5-6H2,2,4H3;1H2,2-3H3
InChI Key	XBDAKYZJVVYINU-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OC.CC(=C)C(=O)OCCOC(=O)C(=C)C
Molecular Formula	C15H22O6

From Pubchem

Property Name	Property Value
Molecular Weight	298.335
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Complexity	332.0
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 A A A A D A C g g A I C C A A A B A C I A g D S C A A A A A A A A A A A A A E A A E A B B A A A I Q A C A A A A A A A C I I 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 = =
Topological Polar Surface Area	78.9
Monoisotopic Mass	298.142
Exact Mass	298.142
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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+	0.8387
Human Intestinal Absorption	HIA-	0.5480
Caco-2 Permeability	Caco2+	0.5677
P-glycoprotein Substrate	Non-substrate	0.6447
P-glycoprotein Inhibitor	Inhibitor	0.5103
P-glycoprotein Inhibitor	Non-inhibitor	0.5648
Renal Organic Cation Transporter	Non-inhibitor	0.8561
Distribution
Subcellular localization	Mitochondria	0.7482
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9039
CYP450 2D6 Substrate	Non-substrate	0.8811
CYP450 3A4 Substrate	Substrate	0.5373
CYP450 1A2 Inhibitor	Non-inhibitor	0.8769
CYP450 2C9 Inhibitor	Non-inhibitor	0.8829
CYP450 2D6 Inhibitor	Non-inhibitor	0.9227
CYP450 2C19 Inhibitor	Non-inhibitor	0.8334
CYP450 3A4 Inhibitor	Non-inhibitor	0.8367
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8512
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9323
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9323
AMES Toxicity	Non AMES toxic	0.7705
Carcinogens	Non-carcinogens	0.6037
Fish Toxicity	High FHMT	0.6800
Tetrahymena Pyriformis Toxicity	High TPT	0.7877
Honey Bee Toxicity	High HBT	0.7970
Biodegradation	Ready biodegradable	0.8954
Acute Oral Toxicity	III	0.8601
Carcinogenicity (Three-class)	Non-required	0.6677

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4125	LogS
Caco-2 Permeability	0.7969	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8486	LD50, mol/kg
Fish Toxicity	0.7994	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0733	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Hydrocarbon derivatives Methyl esters Carbonyl compounds Enoate esters Organic oxides
Molecular Framework	Not available
Substituents	Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.