POLY(GLYCIDYL METHACRYLATE)

From www.fda.gov

2D Structure
CID	7837
IUPAC Name	oxiran-2-ylmethyl 2-methylprop-2-enoate
InChI	InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3
InChI Key	VOZRXNHHFUQHIL-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCC1CO1
Molecular Formula	C7H10O3
Wikipedia	glycidyl methacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	142.154
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	162.0
CACTVS Substructure Key Fingerprint	A A A D c c B g M A A A A A A A A A A A A A A A E g 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 B S 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 B 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	38.8
Monoisotopic Mass	142.063
Exact Mass	142.063
XLogP3	None
XLogP3-AA	0.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9314
Human Intestinal Absorption	HIA+	0.9477
Caco-2 Permeability	Caco2+	0.5147
P-glycoprotein Substrate	Non-substrate	0.5117
P-glycoprotein Inhibitor	Inhibitor	0.5343
P-glycoprotein Inhibitor	Non-inhibitor	0.8473
Renal Organic Cation Transporter	Non-inhibitor	0.8219
Distribution
Subcellular localization	Mitochondria	0.7325
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8930
CYP450 2D6 Substrate	Non-substrate	0.8706
CYP450 3A4 Substrate	Non-substrate	0.6143
CYP450 1A2 Inhibitor	Non-inhibitor	0.6339
CYP450 2C9 Inhibitor	Non-inhibitor	0.7706
CYP450 2D6 Inhibitor	Non-inhibitor	0.9333
CYP450 2C19 Inhibitor	Non-inhibitor	0.5926
CYP450 3A4 Inhibitor	Non-inhibitor	0.8953
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5411
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9475
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9044
AMES Toxicity	AMES toxic	0.9107
Carcinogens	Non-carcinogens	0.6524
Fish Toxicity	Low FHMT	0.6076
Tetrahymena Pyriformis Toxicity	High TPT	0.7350
Honey Bee Toxicity	High HBT	0.7979
Biodegradation	Ready biodegradable	0.7563
Acute Oral Toxicity	II	0.7593
Carcinogenicity (Three-class)	Non-required	0.6012

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0523	LogS
Caco-2 Permeability	0.8151	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4225	LD50, mol/kg
Fish Toxicity	0.9942	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0737	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
Direct Parent	Enoate esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Carbonyl compounds Epoxides Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Enoate ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.