PROPYLENE GLYCOL DIMETHACRYLATE

Mainterm	PROPYLENE GLYCOL DIMETHACRYLATE
CAS Reg.No.(or other ID)	7559-82-2
Regnum	177.1010

From www.fda.gov

2D Structure
CID	14647122
IUPAC Name	2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
InChI	InChI=1S/C11H16O4/c1-7(2)10(12)14-6-9(5)15-11(13)8(3)4/h9H,1,3,6H2,2,4-5H3
InChI Key	JJBFVQSGPLGDNX-UHFFFAOYSA-N
Canonical SMILES	CC(COC(=O)C(=C)C)OC(=O)C(=C)C
Molecular Formula	C11H16O4
Wikipedia	propylene dimethacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	212.245
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	291.0
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 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 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	52.6
Monoisotopic Mass	212.105
Exact Mass	212.105
XLogP3	None
XLogP3-AA	2.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9151
Human Intestinal Absorption	HIA+	0.8911
Caco-2 Permeability	Caco2+	0.5559
P-glycoprotein Substrate	Non-substrate	0.6865
P-glycoprotein Inhibitor	Inhibitor	0.7078
P-glycoprotein Inhibitor	Non-inhibitor	0.5658
Renal Organic Cation Transporter	Non-inhibitor	0.9055
Distribution
Subcellular localization	Mitochondria	0.7647
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9094
CYP450 2D6 Substrate	Non-substrate	0.8895
CYP450 3A4 Substrate	Substrate	0.5311
CYP450 1A2 Inhibitor	Non-inhibitor	0.8466
CYP450 2C9 Inhibitor	Non-inhibitor	0.8355
CYP450 2D6 Inhibitor	Non-inhibitor	0.9344
CYP450 2C19 Inhibitor	Non-inhibitor	0.8231
CYP450 3A4 Inhibitor	Non-inhibitor	0.5569
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7420
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9708
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9258
AMES Toxicity	Non AMES toxic	0.8158
Carcinogens	Carcinogens	0.5366
Fish Toxicity	High FHMT	0.7863
Tetrahymena Pyriformis Toxicity	High TPT	0.8628
Honey Bee Toxicity	High HBT	0.8305
Biodegradation	Ready biodegradable	0.9709
Acute Oral Toxicity	IV	0.6295
Carcinogenicity (Three-class)	Non-required	0.5914

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6978	LogS
Caco-2 Permeability	0.6756	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3505	LD50, mol/kg
Fish Toxicity	0.3839	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1242	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 Carbonyl compounds Enoate esters Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate 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.