DIMETHYLAMINOETHYL METHACRYLATE

Mainterm	DIMETHYLAMINOETHYL METHACRYLATE
CAS Reg.No.(or other ID)	2867-47-2
Regnum	177.1010 178.3520

From www.fda.gov

2D Structure
CID	17869
IUPAC Name	2-(dimethylamino)ethyl 2-methylprop-2-enoate
InChI	InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3
InChI Key	JKNCOURZONDCGV-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCN(C)C
Molecular Formula	C8H15NO2
Wikipedia	2-(N,N-dimethylamino)ethyl methacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	157.213
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	152.0
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 H g A A A A A A D A D h g A Y C C A M A B A C I A g D S C A A A A A A A A A A A A A E I A E A C B A A A I Q A D A A A A A A A Q 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	29.5
Monoisotopic Mass	157.11
Exact Mass	157.11
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.8654
Human Intestinal Absorption	HIA+	0.8942
Caco-2 Permeability	Caco2+	0.6721
P-glycoprotein Substrate	Substrate	0.5379
P-glycoprotein Inhibitor	Non-inhibitor	0.5392
P-glycoprotein Inhibitor	Non-inhibitor	0.8609
Renal Organic Cation Transporter	Non-inhibitor	0.6268
Distribution
Subcellular localization	Mitochondria	0.4428
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8763
CYP450 2D6 Substrate	Non-substrate	0.7142
CYP450 3A4 Substrate	Substrate	0.6065
CYP450 1A2 Inhibitor	Non-inhibitor	0.6965
CYP450 2C9 Inhibitor	Non-inhibitor	0.9370
CYP450 2D6 Inhibitor	Non-inhibitor	0.8526
CYP450 2C19 Inhibitor	Non-inhibitor	0.9188
CYP450 3A4 Inhibitor	Non-inhibitor	0.9368
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9561
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7215
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8489
AMES Toxicity	AMES toxic	0.6860
Carcinogens	Carcinogens	0.5858
Fish Toxicity	High FHMT	0.7011
Tetrahymena Pyriformis Toxicity	Low TPT	0.7394
Honey Bee Toxicity	High HBT	0.6211
Biodegradation	Ready biodegradable	0.8628
Acute Oral Toxicity	III	0.7878
Carcinogenicity (Three-class)	Non-required	0.5553

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8736	LogS
Caco-2 Permeability	1.3142	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9847	LD50, mol/kg
Fish Toxicity	1.3321	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3425	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	Organopnictogen compounds Trialkylamines Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Amino acids and derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Enoate ester - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - 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.