N-METHYLOLACRYLAMIDE

From www.fda.gov

2D Structure
CID	13543
IUPAC Name	N-(hydroxymethyl)prop-2-enamide
InChI	InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)
InChI Key	CNCOEDDPFOAUMB-UHFFFAOYSA-N
Canonical SMILES	C=CC(=O)NCO
Molecular Formula	C4H7NO2
Wikipedia	N-(hydroxymethyl)acrylamide

From Pubchem

Property Name	Property Value
Molecular Weight	101.105
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	79.8
CACTVS Substructure Key Fingerprint	A A A D c Y 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 Q C A A A C A C B g A Y A A A L A A g C I A C F S E A C A A A A A A A A I A I A I A E E A E A A A A A A A A A A A E g A 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	49.3
Monoisotopic Mass	101.048
Exact Mass	101.048
XLogP3	None
XLogP3-AA	-0.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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+	0.9906
Human Intestinal Absorption	HIA+	0.9506
Caco-2 Permeability	Caco2+	0.5383
P-glycoprotein Substrate	Non-substrate	0.8479
P-glycoprotein Inhibitor	Non-inhibitor	0.9308
P-glycoprotein Inhibitor	Non-inhibitor	0.8448
Renal Organic Cation Transporter	Non-inhibitor	0.8943
Distribution
Subcellular localization	Mitochondria	0.4962
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8491
CYP450 2D6 Substrate	Non-substrate	0.7977
CYP450 3A4 Substrate	Non-substrate	0.7481
CYP450 1A2 Inhibitor	Non-inhibitor	0.8354
CYP450 2C9 Inhibitor	Non-inhibitor	0.8722
CYP450 2D6 Inhibitor	Non-inhibitor	0.9261
CYP450 2C19 Inhibitor	Non-inhibitor	0.8065
CYP450 3A4 Inhibitor	Non-inhibitor	0.8870
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9607
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9906
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9787
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.5774
Fish Toxicity	Low FHMT	0.5841
Tetrahymena Pyriformis Toxicity	Low TPT	0.9597
Honey Bee Toxicity	Low HBT	0.5403
Biodegradation	Ready biodegradable	0.6822
Acute Oral Toxicity	II	0.7383
Carcinogenicity (Three-class)	Non-required	0.6932

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.0691	LogS
Caco-2 Permeability	1.1640	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3603	LD50, mol/kg
Fish Toxicity	2.0006	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9901	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 Alkanolamines Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acrylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Alkanolamine - 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.