N,N'-METHYLENEBIS(ACRYLAMIDE)

From www.fda.gov

2D Structure
CID	8041
IUPAC Name	N-[(prop-2-enoylamino)methyl]prop-2-enamide
InChI	InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)
InChI Key	ZIUHHBKFKCYYJD-UHFFFAOYSA-N
Canonical SMILES	C=CC(=O)NCNC(=O)C=C
Molecular Formula	C7H10N2O2
Wikipedia	bisacrylamide

From Pubchem

Property Name	Property Value
Molecular Weight	154.169
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	167.0
CACTVS Substructure Key Fingerprint	A A A D c c B j 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 C A C B g A Q B 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 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	58.2
Monoisotopic Mass	154.074
Exact Mass	154.074
XLogP3	None
XLogP3-AA	0.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.7944
Caco-2 Permeability	Caco2-	0.5245
P-glycoprotein Substrate	Non-substrate	0.8176
P-glycoprotein Inhibitor	Non-inhibitor	0.7954
P-glycoprotein Inhibitor	Non-inhibitor	0.8200
Renal Organic Cation Transporter	Non-inhibitor	0.8812
Distribution
Subcellular localization	Mitochondria	0.5969
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8266
CYP450 2D6 Substrate	Non-substrate	0.7984
CYP450 3A4 Substrate	Non-substrate	0.7759
CYP450 1A2 Inhibitor	Non-inhibitor	0.8921
CYP450 2C9 Inhibitor	Non-inhibitor	0.8185
CYP450 2D6 Inhibitor	Non-inhibitor	0.9617
CYP450 2C19 Inhibitor	Non-inhibitor	0.8052
CYP450 3A4 Inhibitor	Non-inhibitor	0.8666
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9486
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9746
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9755
AMES Toxicity	AMES toxic	0.9107
Carcinogens	Non-carcinogens	0.6295
Fish Toxicity	Low FHMT	0.5850
Tetrahymena Pyriformis Toxicity	High TPT	0.5229
Honey Bee Toxicity	Low HBT	0.6844
Biodegradation	Ready biodegradable	0.7344
Acute Oral Toxicity	II	0.7355
Carcinogenicity (Three-class)	Non-required	0.6084

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.9398	LogS
Caco-2 Permeability	0.9397	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5658	LD50, mol/kg
Fish Toxicity	1.9719	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0319	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.