1,3-BUTADIENE-STYRENE POLYMER, HYDROGENATED

Mainterm	1,3-BUTADIENE-STYRENE POLYMER, HYDROGENATED
CAS Reg.No.(or other ID)	66070-58-4
Regnum	176.180 177.1810

From www.fda.gov

2D Structure
CID	62697
IUPAC Name	buta-1,3-diene;styrene
InChI	InChI=1S/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2
InChI Key	MTAZNLWOLGHBHU-UHFFFAOYSA-N
Canonical SMILES	C=CC=C.C=CC1=CC=CC=C1
Molecular Formula	C12H14
Wikipedia	Styrene-butadiene

From Pubchem

Property Name	Property Value
Molecular Weight	158.244
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Complexity	89.1
CACTVS Substructure Key Fingerprint	A A A D c c 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 w 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	158.11
Exact Mass	158.11
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+	0.9691
Human Intestinal Absorption	HIA+	0.9920
Caco-2 Permeability	Caco2+	0.8961
P-glycoprotein Substrate	Non-substrate	0.8077
P-glycoprotein Inhibitor	Non-inhibitor	0.9503
P-glycoprotein Inhibitor	Non-inhibitor	0.9843
Renal Organic Cation Transporter	Non-inhibitor	0.8517
Distribution
Subcellular localization	Lysosome	0.4285
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8372
CYP450 2D6 Substrate	Non-substrate	0.9158
CYP450 3A4 Substrate	Non-substrate	0.8052
CYP450 1A2 Inhibitor	Non-inhibitor	0.6715
CYP450 2C9 Inhibitor	Non-inhibitor	0.9089
CYP450 2D6 Inhibitor	Non-inhibitor	0.9538
CYP450 2C19 Inhibitor	Non-inhibitor	0.8449
CYP450 3A4 Inhibitor	Non-inhibitor	0.9332
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6502
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9197
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9775
AMES Toxicity	Non AMES toxic	0.9013
Carcinogens	Non-carcinogens	0.5390
Fish Toxicity	High FHMT	0.9758
Tetrahymena Pyriformis Toxicity	High TPT	0.9938
Honey Bee Toxicity	High HBT	0.7987
Biodegradation	Not ready biodegradable	0.7103
Acute Oral Toxicity	III	0.8054
Carcinogenicity (Three-class)	Warning	0.5426

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7572	LogS
Caco-2 Permeability	2.1540	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7322	LD50, mol/kg
Fish Toxicity	0.2054	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1925	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	Aromatic hydrocarbons Unsaturated aliphatic hydrocarbons Cyclic olefins
Molecular Framework	Not available
Substituents	Styrene - Aromatic 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.