2-HYDROXYPROPYL METHACRYLATE

Mainterm	2-HYDROXYPROPYL METHACRYLATE
CAS Reg.No.(or other ID)	923-26-2
Regnum

From www.fda.gov

2D Structure
CID	13539
IUPAC Name	2-hydroxypropyl 2-methylprop-2-enoate
InChI	InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3
InChI Key	VHSHLMUCYSAUQU-UHFFFAOYSA-N
Canonical SMILES	CC(COC(=O)C(=C)C)O
Molecular Formula	C7H12O3
Wikipedia	2-hydroxypropyl methacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	144.17
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	140.0
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 B S 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	144.079
Exact Mass	144.079
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+	0.8803
Human Intestinal Absorption	HIA+	0.9524
Caco-2 Permeability	Caco2+	0.5794
P-glycoprotein Substrate	Non-substrate	0.6327
P-glycoprotein Inhibitor	Non-inhibitor	0.5407
P-glycoprotein Inhibitor	Non-inhibitor	0.8390
Renal Organic Cation Transporter	Non-inhibitor	0.9127
Distribution
Subcellular localization	Mitochondria	0.7683
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8938
CYP450 2D6 Substrate	Non-substrate	0.8967
CYP450 3A4 Substrate	Non-substrate	0.5580
CYP450 1A2 Inhibitor	Non-inhibitor	0.8901
CYP450 2C9 Inhibitor	Non-inhibitor	0.9266
CYP450 2D6 Inhibitor	Non-inhibitor	0.9385
CYP450 2C19 Inhibitor	Non-inhibitor	0.9114
CYP450 3A4 Inhibitor	Non-inhibitor	0.8308
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8988
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9835
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8869
AMES Toxicity	Non AMES toxic	0.9139
Carcinogens	Non-carcinogens	0.5309
Fish Toxicity	High FHMT	0.5685
Tetrahymena Pyriformis Toxicity	High TPT	0.8786
Honey Bee Toxicity	High HBT	0.8040
Biodegradation	Ready biodegradable	0.9680
Acute Oral Toxicity	IV	0.7470
Carcinogenicity (Three-class)	Non-required	0.6977

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.1486	LogS
Caco-2 Permeability	0.8218	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.0898	LD50, mol/kg
Fish Toxicity	1.3185	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0757	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 Carbonyl compounds Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Enoate ester - Secondary alcohol - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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.