N-((DIMETHYLAMINO)METHYL)-ACRYLAMIDE

Mainterm	N-((DIMETHYLAMINO)METHYL)-ACRYLAMIDE
CAS Reg.No.(or other ID)	2627-98-7
Regnum	176.170

From www.fda.gov

2D Structure
CID	75820
IUPAC Name	N-[(dimethylamino)methyl]prop-2-enamide
InChI	InChI=1S/C6H12N2O/c1-4-6(9)7-5-8(2)3/h4H,1,5H2,2-3H3,(H,7,9)
InChI Key	OOUWNHAYYDNAOD-UHFFFAOYSA-N
Canonical SMILES	CN(C)CNC(=O)C=C
Molecular Formula	C6H12N2O
Wikipedia	N-((dimethylamino)methyl)acrylamide

From Pubchem

Property Name	Property Value
Molecular Weight	128.175
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	110.0
CACTVS Substructure Key Fingerprint	A A A D c c B j 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 C A C B g A Q D A A P A A A C I A C F S E A C A A A A A A A A I A I A I A E C A A A A A A A A A A A A I E w I 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	32.3
Monoisotopic Mass	128.095
Exact Mass	128.095
XLogP3	None
XLogP3-AA	0.3
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+	0.9920
Human Intestinal Absorption	HIA+	0.9604
Caco-2 Permeability	Caco2+	0.6349
P-glycoprotein Substrate	Non-substrate	0.7314
P-glycoprotein Inhibitor	Non-inhibitor	0.7952
P-glycoprotein Inhibitor	Non-inhibitor	0.7933
Renal Organic Cation Transporter	Non-inhibitor	0.8418
Distribution
Subcellular localization	Lysosome	0.5194
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8213
CYP450 2D6 Substrate	Non-substrate	0.7781
CYP450 3A4 Substrate	Non-substrate	0.5667
CYP450 1A2 Inhibitor	Non-inhibitor	0.7773
CYP450 2C9 Inhibitor	Non-inhibitor	0.8899
CYP450 2D6 Inhibitor	Non-inhibitor	0.9496
CYP450 2C19 Inhibitor	Non-inhibitor	0.8797
CYP450 3A4 Inhibitor	Non-inhibitor	0.9536
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9619
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9656
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9422
AMES Toxicity	Non AMES toxic	0.5650
Carcinogens	Carcinogens	0.5517
Fish Toxicity	High FHMT	0.5180
Tetrahymena Pyriformis Toxicity	Low TPT	0.7297
Honey Bee Toxicity	Low HBT	0.6500
Biodegradation	Ready biodegradable	0.5000
Acute Oral Toxicity	II	0.4525
Carcinogenicity (Three-class)	Non-required	0.5469

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6713	LogS
Caco-2 Permeability	1.4989	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5169	LD50, mol/kg
Fish Toxicity	1.5788	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0563	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.