DIACETONE ACRYLAMIDE

From www.fda.gov

2D Structure
CID	17888
IUPAC Name	N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide
InChI	InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)
InChI Key	OMNKZBIFPJNNIO-UHFFFAOYSA-N
Canonical SMILES	CC(=O)CC(C)(C)NC(=O)C=C
Molecular Formula	C9H15NO2
Wikipedia	diacetone acrylamide

From Pubchem

Property Name	Property Value
Molecular Weight	169.224
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	207.0
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 Q A A A A D I y B g A A C A A L A A A C I A K F S E A C A A A A A A A A I A A E A A E A A A B o A g A A E A A A A F A C A A I A A A A A 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 = =
Topological Polar Surface Area	46.2
Monoisotopic Mass	169.11
Exact Mass	169.11
XLogP3	None
XLogP3-AA	0.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9948
Human Intestinal Absorption	HIA+	0.9861
Caco-2 Permeability	Caco2+	0.6240
P-glycoprotein Substrate	Non-substrate	0.7624
P-glycoprotein Inhibitor	Inhibitor	0.6088
P-glycoprotein Inhibitor	Non-inhibitor	0.8871
Renal Organic Cation Transporter	Non-inhibitor	0.9354
Distribution
Subcellular localization	Mitochondria	0.5887
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8208
CYP450 2D6 Substrate	Non-substrate	0.7942
CYP450 3A4 Substrate	Substrate	0.5600
CYP450 1A2 Inhibitor	Non-inhibitor	0.8644
CYP450 2C9 Inhibitor	Non-inhibitor	0.6715
CYP450 2D6 Inhibitor	Non-inhibitor	0.9308
CYP450 2C19 Inhibitor	Non-inhibitor	0.7427
CYP450 3A4 Inhibitor	Non-inhibitor	0.7873
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7834
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9864
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9577
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Carcinogens	0.5242
Fish Toxicity	High FHMT	0.6283
Tetrahymena Pyriformis Toxicity	High TPT	0.5000
Honey Bee Toxicity	High HBT	0.5144
Biodegradation	Not ready biodegradable	0.8133
Acute Oral Toxicity	III	0.7727
Carcinogenicity (Three-class)	Non-required	0.5784

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4953	LogS
Caco-2 Permeability	1.3595	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0110	LD50, mol/kg
Fish Toxicity	1.6735	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1285	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 Ketones Hydrocarbon derivatives Organic oxides Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acrylic acid or derivatives - Secondary carboxylic acid amide - Ketone - 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.