STYRENE-MALEIC ANHYDRIDE COPOLYMER, SODIUM SALT

Mainterm	STYRENE-MALEIC ANHYDRIDE COPOLYMER, SODIUM SALT
CAS Reg.No.(or other ID)	25736-61-2
Regnum	176.170

From www.fda.gov

2D Structure
CID	62707
IUPAC Name	furan-2,5-dione;styrene
InChI	InChI=1S/C8H8.C4H2O3/c1-2-8-6-4-3-5-7-8;5-3-1-2-4(6)7-3/h2-7H,1H2;1-2H
InChI Key	WOLATMHLPFJRGC-UHFFFAOYSA-N
Canonical SMILES	C=CC1=CC=CC=C1.C1=CC(=O)OC1=O
Molecular Formula	C12H10O3
Wikipedia	Styrene maleic anhydride

From Pubchem

Property Name	Property Value
Molecular Weight	202.209
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	197.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A A A A A A A A A A A A A A A A A A A A Q A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D A C A m A A w C I A A B A C I A i D S C A A C A A A g A A A I i A A A A M g I J C K A M R C C M A A g g A A I q Y c A g A A O 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	43.4
Monoisotopic Mass	202.063
Exact Mass	202.063
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9841
Human Intestinal Absorption	HIA+	0.9952
Caco-2 Permeability	Caco2+	0.6118
P-glycoprotein Substrate	Non-substrate	0.7871
P-glycoprotein Inhibitor	Non-inhibitor	0.8643
P-glycoprotein Inhibitor	Non-inhibitor	0.9802
Renal Organic Cation Transporter	Non-inhibitor	0.8788
Distribution
Subcellular localization	Mitochondria	0.6005
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8034
CYP450 2D6 Substrate	Non-substrate	0.9138
CYP450 3A4 Substrate	Non-substrate	0.8047
CYP450 1A2 Inhibitor	Non-inhibitor	0.7499
CYP450 2C9 Inhibitor	Non-inhibitor	0.9072
CYP450 2D6 Inhibitor	Non-inhibitor	0.9345
CYP450 2C19 Inhibitor	Non-inhibitor	0.6592
CYP450 3A4 Inhibitor	Non-inhibitor	0.8525
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8944
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9492
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9919
AMES Toxicity	Non AMES toxic	0.9388
Carcinogens	Non-carcinogens	0.8627
Fish Toxicity	High FHMT	0.9945
Tetrahymena Pyriformis Toxicity	High TPT	0.9762
Honey Bee Toxicity	High HBT	0.7655
Biodegradation	Ready biodegradable	0.5429
Acute Oral Toxicity	III	0.6259
Carcinogenicity (Three-class)	Non-required	0.6311

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4110	LogS
Caco-2 Permeability	1.1753	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2299	LD50, mol/kg
Fish Toxicity	-0.0419	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2047	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Styrenes
Intermediate Tree Nodes	Not available
Direct Parent	Styrenes
Alternative Parents	Butenolides Aromatic hydrocarbons Hydrocarbon derivatives Cyclic olefins Organic oxides Carboxylic acid anhydrides Dicarboxylic acids and derivatives Oxacyclic compounds Carbonyl compounds
Molecular Framework	Not available
Substituents	Styrene - 2-furanone - Dicarboxylic acid or derivatives - Aromatic hydrocarbon - Carboxylic acid anhydride - Dihydrofuran - Carboxylic acid derivative - Cyclic olefin - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Olefin - Organooxygen compound - Carbonyl group - Unsaturated hydrocarbon - Hydrocarbon - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.