N-METHYLOLMETHACRYLAMIDE

From www.fda.gov

2D Structure
CID	70208
IUPAC Name	N-(hydroxymethyl)-2-methylprop-2-enamide
InChI	InChI=1S/C5H9NO2/c1-4(2)5(8)6-3-7/h7H,1,3H2,2H3,(H,6,8)
InChI Key	DNTMQTKDNSEIFO-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)NCO
Molecular Formula	C5H9NO2
Wikipedia	N-methylolmethacrylamide

From Pubchem

Property Name	Property Value
Molecular Weight	115.132
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	109.0
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 Q C A A A D A C B g A Y C A A L A A g C I A g F S E A C A A A A A A A A A A I E I A E E A E A A A A Q A E A A A A A 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	115.063
Exact Mass	115.063
XLogP3	None
XLogP3-AA	-0.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9716
Human Intestinal Absorption	HIA+	0.9457
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Non-substrate	0.7423
P-glycoprotein Inhibitor	Non-inhibitor	0.8803
P-glycoprotein Inhibitor	Non-inhibitor	0.8369
Renal Organic Cation Transporter	Non-inhibitor	0.8744
Distribution
Subcellular localization	Mitochondria	0.4438
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8529
CYP450 2D6 Substrate	Non-substrate	0.7979
CYP450 3A4 Substrate	Non-substrate	0.6471
CYP450 1A2 Inhibitor	Non-inhibitor	0.7571
CYP450 2C9 Inhibitor	Non-inhibitor	0.7820
CYP450 2D6 Inhibitor	Non-inhibitor	0.9240
CYP450 2C19 Inhibitor	Non-inhibitor	0.8189
CYP450 3A4 Inhibitor	Non-inhibitor	0.8020
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9099
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9833
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9501
AMES Toxicity	Non AMES toxic	0.7842
Carcinogens	Non-carcinogens	0.5970
Fish Toxicity	Low FHMT	0.7903
Tetrahymena Pyriformis Toxicity	Low TPT	0.9410
Honey Bee Toxicity	Low HBT	0.5000
Biodegradation	Ready biodegradable	0.8888
Acute Oral Toxicity	II	0.7376
Carcinogenicity (Three-class)	Non-required	0.6257

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4282	LogS
Caco-2 Permeability	1.0578	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5799	LD50, mol/kg
Fish Toxicity	2.2236	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9729	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid amides
Direct Parent	Secondary carboxylic acid amides
Alternative Parents	Organopnictogen compounds Alkanolamines Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Secondary carboxylic acid amide - 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 secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).