N-TERT-BUTYLACRYLAMIDE

From www.fda.gov

2D Structure
CID	7877
IUPAC Name	N-tert-butylprop-2-enamide
InChI	InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)
InChI Key	XFHJDMUEHUHAJW-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)NC(=O)C=C
Molecular Formula	C7H13NO
Wikipedia	N-tert-butylacrylamide

From Pubchem

Property Name	Property Value
Molecular Weight	127.187
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	121.0
CACTVS Substructure Key Fingerprint	A A A D c c B 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 A A A A A A A H g A Q A A A A D I i B g A A C A A L A A A C I A C F S E A C A A A A A A A A I A A A A A E A A A A A A A A A A A A A A F A C A A 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	29.1
Monoisotopic Mass	127.1
Exact Mass	127.1
XLogP3	None
XLogP3-AA	1.1
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+	0.9946
Human Intestinal Absorption	HIA+	0.9856
Caco-2 Permeability	Caco2+	0.7920
P-glycoprotein Substrate	Non-substrate	0.8178
P-glycoprotein Inhibitor	Non-inhibitor	0.8420
P-glycoprotein Inhibitor	Non-inhibitor	0.9648
Renal Organic Cation Transporter	Non-inhibitor	0.9442
Distribution
Subcellular localization	Lysosome	0.4782
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8055
CYP450 2D6 Substrate	Non-substrate	0.8640
CYP450 3A4 Substrate	Non-substrate	0.5069
CYP450 1A2 Inhibitor	Non-inhibitor	0.9281
CYP450 2C9 Inhibitor	Non-inhibitor	0.7309
CYP450 2D6 Inhibitor	Non-inhibitor	0.9245
CYP450 2C19 Inhibitor	Non-inhibitor	0.8186
CYP450 3A4 Inhibitor	Non-inhibitor	0.8311
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7972
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9962
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9743
AMES Toxicity	Non AMES toxic	0.9774
Carcinogens	Carcinogens	0.5185
Fish Toxicity	High FHMT	0.6278
Tetrahymena Pyriformis Toxicity	Low TPT	0.7904
Honey Bee Toxicity	High HBT	0.6391
Biodegradation	Not ready biodegradable	0.9479
Acute Oral Toxicity	III	0.5004
Carcinogenicity (Three-class)	Non-required	0.4181

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.7622	LogS
Caco-2 Permeability	1.7126	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3564	LD50, mol/kg
Fish Toxicity	1.0547	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0524	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Acrylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Acrylic acids and derivatives
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acrylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.