N,N-dimethylacetoacetamide

From www.fda.gov

2D Structure
CID	16278
IUPAC Name	N,N-dimethyl-3-oxobutanamide
InChI	InChI=1S/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3
InChI Key	YPEWWOUWRRQBAX-UHFFFAOYSA-N
Canonical SMILES	CC(=O)CC(=O)N(C)C
Molecular Formula	C6H11NO2
Wikipedia	N,N-dimethylacetoacetamide

From Pubchem

Property Name	Property Value
Molecular Weight	129.159
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	129.0
CACTVS Substructure Key Fingerprint	A A A D c c B i 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 C A S B g A Q C A A M A A A A I A I E Q E A A A A A A A A A A A A A E I A A A A A B g I g A A E A A A A A g 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 = =
Topological Polar Surface Area	37.4
Monoisotopic Mass	129.079
Exact Mass	129.079
XLogP3	None
XLogP3-AA	-0.4
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+	0.9954
Human Intestinal Absorption	HIA+	0.9803
Caco-2 Permeability	Caco2+	0.6591
P-glycoprotein Substrate	Non-substrate	0.8027
P-glycoprotein Inhibitor	Non-inhibitor	0.5891
P-glycoprotein Inhibitor	Non-inhibitor	0.9425
Renal Organic Cation Transporter	Non-inhibitor	0.8551
Distribution
Subcellular localization	Mitochondria	0.6956
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8095
CYP450 2D6 Substrate	Non-substrate	0.7651
CYP450 3A4 Substrate	Substrate	0.5699
CYP450 1A2 Inhibitor	Non-inhibitor	0.8054
CYP450 2C9 Inhibitor	Non-inhibitor	0.9214
CYP450 2D6 Inhibitor	Non-inhibitor	0.9585
CYP450 2C19 Inhibitor	Non-inhibitor	0.8987
CYP450 3A4 Inhibitor	Non-inhibitor	0.9788
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9803
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9681
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9501
AMES Toxicity	Non AMES toxic	0.7623
Carcinogens	Carcinogens	0.6937
Fish Toxicity	Low FHMT	0.8540
Tetrahymena Pyriformis Toxicity	Low TPT	0.9653
Honey Bee Toxicity	Low HBT	0.5654
Biodegradation	Ready biodegradable	0.7963
Acute Oral Toxicity	IV	0.6209
Carcinogenicity (Three-class)	Non-required	0.6909

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.3159	LogS
Caco-2 Permeability	1.3826	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	0.7603	LD50, mol/kg
Fish Toxicity	1.7285	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6821	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty amides
Intermediate Tree Nodes	Not available
Direct Parent	N-acyl amines
Alternative Parents	Organopnictogen compounds Organic oxides 1,3-dicarbonyl compounds Hydrocarbon derivatives Ketones Organonitrogen compounds Tertiary carboxylic acid amides
Molecular Framework	Aliphatic acyclic compounds
Substituents	1,3-dicarbonyl compound - N-acyl-amine - Tertiary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - 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 n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.