BUTYLAMINOETHYL METHACRYLATE, TERT-

Mainterm	BUTYLAMINOETHYL METHACRYLATE, TERT-
CAS Reg.No.(or other ID)	3775-90-4
Regnum	177.1010

From www.fda.gov

2D Structure
CID	19601
IUPAC Name	2-(tert-butylamino)ethyl 2-methylprop-2-enoate
InChI	InChI=1S/C10H19NO2/c1-8(2)9(12)13-7-6-11-10(3,4)5/h11H,1,6-7H2,2-5H3
InChI Key	BEWCNXNIQCLWHP-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCNC(C)(C)C
Molecular Formula	C10H19NO2
Wikipedia	2-(tert-butylamino)ethyl methacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	185.267
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	192.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 Q A A A A D I j h g A Y C C A L A B A C I A g D S C A A A A A A A A A A A A I E I A E A C B A A A I Q A D A A A A E A C 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	38.3
Monoisotopic Mass	185.142
Exact Mass	185.142
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.8979
Human Intestinal Absorption	HIA+	0.9645
Caco-2 Permeability	Caco2+	0.6034
P-glycoprotein Substrate	Substrate	0.5573
P-glycoprotein Inhibitor	Inhibitor	0.5702
P-glycoprotein Inhibitor	Non-inhibitor	0.8816
Renal Organic Cation Transporter	Non-inhibitor	0.7664
Distribution
Subcellular localization	Lysosome	0.6274
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8586
CYP450 2D6 Substrate	Non-substrate	0.7702
CYP450 3A4 Substrate	Substrate	0.5147
CYP450 1A2 Inhibitor	Non-inhibitor	0.7448
CYP450 2C9 Inhibitor	Non-inhibitor	0.9151
CYP450 2D6 Inhibitor	Non-inhibitor	0.8132
CYP450 2C19 Inhibitor	Non-inhibitor	0.8686
CYP450 3A4 Inhibitor	Non-inhibitor	0.8830
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8041
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9392
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8805
AMES Toxicity	Non AMES toxic	0.8025
Carcinogens	Non-carcinogens	0.6458
Fish Toxicity	High FHMT	0.6679
Tetrahymena Pyriformis Toxicity	High TPT	0.7054
Honey Bee Toxicity	High HBT	0.6753
Biodegradation	Not ready biodegradable	0.6262
Acute Oral Toxicity	III	0.6551
Carcinogenicity (Three-class)	Non-required	0.5396

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7204	LogS
Caco-2 Permeability	1.3761	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2020	LD50, mol/kg
Fish Toxicity	1.3762	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4788	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 Monocarboxylic acids and derivatives Hydrocarbon derivatives Dialkylamines Organic oxides Amino acids and derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Enoate ester - Amino acid or derivatives - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - 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.