Formamide, N-ethenyl-, homopolymer

Mainterm	Formamide, N-ethenyl-, homopolymer
CAS Reg.No.(or other ID)	72018-12-3
Regnum

From www.fda.gov

2D Structure
CID	83191
IUPAC Name	N-ethenylformamide
InChI	InChI=1S/C3H5NO/c1-2-4-3-5/h2-3H,1H2,(H,4,5)
InChI Key	ZQXSMRAEXCEDJD-UHFFFAOYSA-N
Canonical SMILES	C=CNC=O
Molecular Formula	C3H5NO
Wikipedia	N-vinylformamide

From Pubchem

Property Name	Property Value
Molecular Weight	71.079
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	42.2
CACTVS Substructure Key Fingerprint	A A A D c Y B C 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 A A D B A A Y A A A L A A A C I A A A G 0 A A A A A A A A g A I A I A I A A A A A A A A A A A A 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	29.1
Monoisotopic Mass	71.037
Exact Mass	71.037
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	5
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+	0.9853
Human Intestinal Absorption	HIA+	0.9755
Caco-2 Permeability	Caco2+	0.8165
P-glycoprotein Substrate	Non-substrate	0.8711
P-glycoprotein Inhibitor	Non-inhibitor	0.9427
P-glycoprotein Inhibitor	Non-inhibitor	0.9773
Renal Organic Cation Transporter	Non-inhibitor	0.9213
Distribution
Subcellular localization	Lysosome	0.4829
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8194
CYP450 2D6 Substrate	Non-substrate	0.8683
CYP450 3A4 Substrate	Non-substrate	0.7389
CYP450 1A2 Inhibitor	Non-inhibitor	0.8486
CYP450 2C9 Inhibitor	Non-inhibitor	0.8935
CYP450 2D6 Inhibitor	Non-inhibitor	0.9511
CYP450 2C19 Inhibitor	Non-inhibitor	0.8922
CYP450 3A4 Inhibitor	Non-inhibitor	0.8637
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8072
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9511
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9844
AMES Toxicity	Non AMES toxic	0.7309
Carcinogens	Carcinogens	0.5132
Fish Toxicity	High FHMT	0.6213
Tetrahymena Pyriformis Toxicity	High TPT	0.6244
Honey Bee Toxicity	High HBT	0.6591
Biodegradation	Not ready biodegradable	0.5966
Acute Oral Toxicity	III	0.6696
Carcinogenicity (Three-class)	Non-required	0.5373

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.8515	LogS
Caco-2 Permeability	1.6967	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8760	LD50, mol/kg
Fish Toxicity	0.7329	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7835	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 Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Secondary carboxylic acid amide - 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).