STYRENE-ISOBUTYLENE COPOLYMER

Mainterm	STYRENE-ISOBUTYLENE COPOLYMER
CAS Reg.No.(or other ID)	9011-12-5
Regnum	175.105 175.300 175.320 176.170 176.180 175.125

From www.fda.gov

2D Structure
CID	44154101
IUPAC Name	2-methylprop-1-ene;styrene
InChI	InChI=1S/C8H8.C4H8/c1-2-8-6-4-3-5-7-8;1-4(2)3/h2-7H,1H2;1H2,2-3H3
InChI Key	AWQFNUMHFNEWGS-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C.C=CC1=CC=CC=C1
Molecular Formula	C12H16

From Pubchem

Property Name	Property Value
Molecular Weight	160.26
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Complexity	91.1
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 w A A A A A A A A A A A B A A A A G A A A A A A A D A C A G A A y A I A A A A C A A i B C A A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A g g A A I i A 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	0.0
Monoisotopic Mass	160.125
Exact Mass	160.125
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.8926
Human Intestinal Absorption	HIA+	0.9941
Caco-2 Permeability	Caco2+	0.8183
P-glycoprotein Substrate	Non-substrate	0.6580
P-glycoprotein Inhibitor	Non-inhibitor	0.8176
P-glycoprotein Inhibitor	Non-inhibitor	0.9826
Renal Organic Cation Transporter	Non-inhibitor	0.8447
Distribution
Subcellular localization	Lysosome	0.5122
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8579
CYP450 2D6 Substrate	Non-substrate	0.8854
CYP450 3A4 Substrate	Non-substrate	0.6366
CYP450 1A2 Inhibitor	Non-inhibitor	0.7158
CYP450 2C9 Inhibitor	Non-inhibitor	0.8336
CYP450 2D6 Inhibitor	Non-inhibitor	0.8824
CYP450 2C19 Inhibitor	Non-inhibitor	0.7525
CYP450 3A4 Inhibitor	Non-inhibitor	0.8069
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5498
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9229
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9503
AMES Toxicity	Non AMES toxic	0.9536
Carcinogens	Carcinogens	0.5241
Fish Toxicity	High FHMT	0.9814
Tetrahymena Pyriformis Toxicity	High TPT	0.9830
Honey Bee Toxicity	High HBT	0.8315
Biodegradation	Not ready biodegradable	0.5764
Acute Oral Toxicity	III	0.8184
Carcinogenicity (Three-class)	Warning	0.5288

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4665	LogS
Caco-2 Permeability	2.0629	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5264	LD50, mol/kg
Fish Toxicity	0.0651	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6369	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	Branched unsaturated hydrocarbons Aromatic hydrocarbons Unsaturated aliphatic hydrocarbons Cyclic olefins
Molecular Framework	Not available
Substituents	Styrene - Aromatic hydrocarbon - Branched unsaturated hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.