Piperylene / 2-methyl-2-butene / alpha-methylstyrene terpolymers (Benzene, (1-methylethenyl-, polymers with 2-methyl-2-b

Mainterm	Piperylene / 2-methyl-2-butene / alpha-methylstyrene terpolymers (Benzene, (1-methylethenyl-, polymers with 2-methyl-2-b
CAS Reg.No.(or other ID)	62258-49-5
Regnum

From www.fda.gov

2D Structure
CID	6435884
IUPAC Name	2-methylbut-2-ene;(3E)-penta-1,3-diene;prop-1-en-2-ylbenzene
InChI	InChI=1S/C9H10.C5H10.C5H8/c1-8(2)9-6-4-3-5-7-9;1-4-5(2)3;1-3-5-4-2/h3-7H,1H2,2H3;4H,1-3H3;3-5H,1H2,2H3/b;;5-4+
InChI Key	ALYUQJJURXCZBB-XMOYFUIDSA-N
Canonical SMILES	CC=CC=C.CC=C(C)C.CC(=C)C1=CC=CC=C1
Molecular Formula	C19H28

From Pubchem

Property Name	Property Value
Molecular Weight	256.433
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Complexity	177.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 I 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	256.219
Exact Mass	256.219
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8824
Human Intestinal Absorption	HIA+	0.9936
Caco-2 Permeability	Caco2+	0.8040
P-glycoprotein Substrate	Non-substrate	0.6638
P-glycoprotein Inhibitor	Non-inhibitor	0.7788
P-glycoprotein Inhibitor	Non-inhibitor	0.9699
Renal Organic Cation Transporter	Non-inhibitor	0.8598
Distribution
Subcellular localization	Lysosome	0.4845
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8499
CYP450 2D6 Substrate	Non-substrate	0.8575
CYP450 3A4 Substrate	Non-substrate	0.5955
CYP450 1A2 Inhibitor	Non-inhibitor	0.7483
CYP450 2C9 Inhibitor	Non-inhibitor	0.8327
CYP450 2D6 Inhibitor	Non-inhibitor	0.8934
CYP450 2C19 Inhibitor	Non-inhibitor	0.7756
CYP450 3A4 Inhibitor	Non-inhibitor	0.7418
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5064
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9170
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9444
AMES Toxicity	Non AMES toxic	0.9460
Carcinogens	Carcinogens	0.5635
Fish Toxicity	High FHMT	0.9817
Tetrahymena Pyriformis Toxicity	High TPT	0.9886
Honey Bee Toxicity	High HBT	0.8543
Biodegradation	Not ready biodegradable	0.7344
Acute Oral Toxicity	III	0.8039
Carcinogenicity (Three-class)	Warning	0.5633

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8565	LogS
Caco-2 Permeability	2.1150	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5847	LD50, mol/kg
Fish Toxicity	-0.1193	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8757	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropenes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropenes
Alternative Parents	Styrenes Branched unsaturated hydrocarbons Aromatic hydrocarbons Unsaturated aliphatic hydrocarbons Cyclic olefins
Molecular Framework	Not available
Substituents	Phenylpropene - 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 phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.