POLY(2-HYDROXYETHYL METHACRYLATE)

Mainterm	POLY(2-HYDROXYETHYL METHACRYLATE)
CAS Reg.No.(or other ID)	25249-16-5
Regnum	175.105

From www.fda.gov

2D Structure
CID	13360
IUPAC Name	2-hydroxyethyl 2-methylprop-2-enoate
InChI	InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3
InChI Key	WOBHKFSMXKNTIM-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCO
Molecular Formula	C6H10O3
Wikipedia	Polyhydroxyethylmethacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	130.143
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	118.0
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 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 C A A A D A C g g A I C C A A A B g 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 F A A A I Q A C A A A A A A A D 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	46.5
Monoisotopic Mass	130.063
Exact Mass	130.063
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.8162
Human Intestinal Absorption	HIA+	0.8838
Caco-2 Permeability	Caco2+	0.5581
P-glycoprotein Substrate	Non-substrate	0.6084
P-glycoprotein Inhibitor	Non-inhibitor	0.6552
P-glycoprotein Inhibitor	Non-inhibitor	0.8649
Renal Organic Cation Transporter	Non-inhibitor	0.8690
Distribution
Subcellular localization	Mitochondria	0.6804
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8515
CYP450 2D6 Substrate	Non-substrate	0.8846
CYP450 3A4 Substrate	Non-substrate	0.6444
CYP450 1A2 Inhibitor	Non-inhibitor	0.8763
CYP450 2C9 Inhibitor	Non-inhibitor	0.9264
CYP450 2D6 Inhibitor	Non-inhibitor	0.9428
CYP450 2C19 Inhibitor	Non-inhibitor	0.9170
CYP450 3A4 Inhibitor	Non-inhibitor	0.8823
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9311
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9405
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8761
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.6521
Fish Toxicity	Low FHMT	0.5187
Tetrahymena Pyriformis Toxicity	Low TPT	0.9020
Honey Bee Toxicity	High HBT	0.7554
Biodegradation	Ready biodegradable	0.9549
Acute Oral Toxicity	IV	0.6307
Carcinogenicity (Three-class)	Non-required	0.6908

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0443	LogS
Caco-2 Permeability	0.8006	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4426	LD50, mol/kg
Fish Toxicity	2.2312	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4549	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 Primary alcohols Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Enoate ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic 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.