ACRYLIC ACID-2-ACRYLAMIDO-2-METHYL PROPANE SULFONIC ACID COPOLYMER

Mainterm	ACRYLIC ACID-2-ACRYLAMIDO-2-METHYL PROPANE SULFONIC ACID COPOLYMER
Doc Type	NUL
CAS Reg.No.(or other ID)	40623-75-4
Regnum	176.170 173.310

From www.fda.gov

2D Structure
CID	62909
IUPAC Name	prop-2-enoic acid;2-(prop-2-enoylamino)butane-2-sulfonic acid
InChI	InChI=1S/C7H13NO4S.C3H4O2/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5)
InChI Key	YVDXQYOOUXSXMU-UHFFFAOYSA-N
Canonical SMILES	CCC(C)(NC(=O)C=C)S(=O)(=O)O.C=CC(=O)O
Molecular Formula	C10H17NO6S

From Pubchem

Property Name	Property Value
Molecular Weight	279.307
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Complexity	359.0
CACTVS Substructure Key Fingerprint	A A A D c e B y O A B 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 Q Q C A A A C A i B w A A C C A L A A o K I A C H S G H D I A A A A A A A I A A A A A E A A B A A A A A A E A A A A F A C 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	129.0
Monoisotopic Mass	279.078
Exact Mass	279.078
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9041
Human Intestinal Absorption	HIA-	0.5471
Caco-2 Permeability	Caco2-	0.6240
P-glycoprotein Substrate	Non-substrate	0.8041
P-glycoprotein Inhibitor	Non-inhibitor	0.8777
P-glycoprotein Inhibitor	Non-inhibitor	0.9931
Renal Organic Cation Transporter	Non-inhibitor	0.9831
Distribution
Subcellular localization	Mitochondria	0.3627
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8246
CYP450 2D6 Substrate	Non-substrate	0.8140
CYP450 3A4 Substrate	Non-substrate	0.6392
CYP450 1A2 Inhibitor	Non-inhibitor	0.7542
CYP450 2C9 Inhibitor	Non-inhibitor	0.7491
CYP450 2D6 Inhibitor	Non-inhibitor	0.9021
CYP450 2C19 Inhibitor	Non-inhibitor	0.7023
CYP450 3A4 Inhibitor	Non-inhibitor	0.9782
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9771
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9881
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9535
AMES Toxicity	Non AMES toxic	0.6878
Carcinogens	Carcinogens	0.6194
Fish Toxicity	High FHMT	0.9892
Tetrahymena Pyriformis Toxicity	Low TPT	0.5936
Honey Bee Toxicity	High HBT	0.5550
Biodegradation	Ready biodegradable	0.7522
Acute Oral Toxicity	III	0.5557
Carcinogenicity (Three-class)	Non-required	0.6344

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1082	LogS
Caco-2 Permeability	-0.0864	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3593	LD50, mol/kg
Fish Toxicity	1.7644	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1695	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic sulfonic acids and derivatives
Subclass	Organosulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Organosulfonic acids
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Acrylic acids Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Sulfonyls Carboxylic acids Organonitrogen compounds
Molecular Framework	Not available
Substituents	Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Acrylic acid or derivatives - Acrylic acid - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).