ACRYLAMIDE-ACRYLIC ACID RESIN

Mainterm	ACRYLAMIDE-ACRYLIC ACID RESIN
Doc Type	ASP
CAS Reg.No.(or other ID)	9003-06-9
Regnum	175.105 173.5 176.110 176.180

From www.fda.gov

2D Structure
CID	62693
IUPAC Name	prop-2-enamide;prop-2-enoic acid
InChI	InChI=1S/C3H5NO.C3H4O2/c2*1-2-3(4)5/h2H,1H2,(H2,4,5);2H,1H2,(H,4,5)
InChI Key	RNIHAPSVIGPAFF-UHFFFAOYSA-N
Canonical SMILES	C=CC(=O)N.C=CC(=O)O
Molecular Formula	C6H9NO3

From Pubchem

Property Name	Property Value
Molecular Weight	143.142
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	114.0
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 C A C B g A A A C A B A A g C I A C H S G A C A A A A A A A A I A A A A A E A A B A A A A A A A A A A A E A A A E 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	80.4
Monoisotopic Mass	143.058
Exact Mass	143.058
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9815
Human Intestinal Absorption	HIA+	0.8831
Caco-2 Permeability	Caco2-	0.5862
P-glycoprotein Substrate	Non-substrate	0.8822
P-glycoprotein Inhibitor	Non-inhibitor	0.9733
P-glycoprotein Inhibitor	Non-inhibitor	0.9891
Renal Organic Cation Transporter	Non-inhibitor	0.9647
Distribution
Subcellular localization	Mitochondria	0.5800
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8772
CYP450 2D6 Substrate	Non-substrate	0.8559
CYP450 3A4 Substrate	Non-substrate	0.7701
CYP450 1A2 Inhibitor	Non-inhibitor	0.9728
CYP450 2C9 Inhibitor	Non-inhibitor	0.9526
CYP450 2D6 Inhibitor	Non-inhibitor	0.9449
CYP450 2C19 Inhibitor	Non-inhibitor	0.9468
CYP450 3A4 Inhibitor	Non-inhibitor	0.9080
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9966
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9978
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9891
AMES Toxicity	Non AMES toxic	0.9364
Carcinogens	Non-carcinogens	0.6251
Fish Toxicity	High FHMT	0.5180
Tetrahymena Pyriformis Toxicity	Low TPT	1.0000
Honey Bee Toxicity	Low HBT	0.6044
Biodegradation	Ready biodegradable	0.7169
Acute Oral Toxicity	III	0.6015
Carcinogenicity (Three-class)	Non-required	0.4878

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.0079	LogS
Caco-2 Permeability	0.6670	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6976	LD50, mol/kg
Fish Toxicity	2.1791	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.3922	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
Alternative Parents	Organopnictogen compounds Organic oxides Carboximidic acids Carbonyl compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds
Molecular Framework	Not available
Substituents	Acrylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboximidic acid derivative - Carboximidic acid - 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. These are organic compounds containing acrylic acid CH2=CHCO2H.