Piperylene/2-methyl-2-butene copolymer resins

Mainterm	Piperylene/2-methyl-2-butene copolymer resins
CAS Reg.No.(or other ID)	26813-14-9
Regnum

From www.fda.gov

2D Structure
CID	6441481
IUPAC Name	2-methylbut-2-ene;(3E)-penta-1,3-diene
InChI	InChI=1S/C5H10.C5H8/c1-4-5(2)3;1-3-5-4-2/h4H,1-3H3;3-5H,1H2,2H3/b;5-4+
InChI Key	KLAJKQCMOYCTDK-RCKHEGBHSA-N
Canonical SMILES	CC=CC=C.CC=C(C)C
Molecular Formula	C10H18

From Pubchem

Property Name	Property Value
Molecular Weight	138.254
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Complexity	80.0
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 A A A A A A A A A A A A A A A A A G A A A A A A A D A C A A A A C A A A A A A C A A i B C A A A A A A A A A A A I C A A A A A A I A A A A A Q A A A A A A A A A A g 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 = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	138.141
Exact Mass	138.141
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9114
Human Intestinal Absorption	HIA+	0.9847
Caco-2 Permeability	Caco2+	0.6889
P-glycoprotein Substrate	Non-substrate	0.7444
P-glycoprotein Inhibitor	Non-inhibitor	0.7994
P-glycoprotein Inhibitor	Non-inhibitor	0.9574
Renal Organic Cation Transporter	Non-inhibitor	0.9097
Distribution
Subcellular localization	Lysosome	0.4778
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8637
CYP450 2D6 Substrate	Non-substrate	0.8566
CYP450 3A4 Substrate	Non-substrate	0.6121
CYP450 1A2 Inhibitor	Non-inhibitor	0.8596
CYP450 2C9 Inhibitor	Non-inhibitor	0.8899
CYP450 2D6 Inhibitor	Non-inhibitor	0.9303
CYP450 2C19 Inhibitor	Non-inhibitor	0.8666
CYP450 3A4 Inhibitor	Non-inhibitor	0.9124
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7220
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9391
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9557
AMES Toxicity	Non AMES toxic	0.9271
Carcinogens	Carcinogens	0.7561
Fish Toxicity	High FHMT	0.9204
Tetrahymena Pyriformis Toxicity	Low TPT	0.5287
Honey Bee Toxicity	High HBT	0.8980
Biodegradation	Not ready biodegradable	0.5969
Acute Oral Toxicity	III	0.5588
Carcinogenicity (Three-class)	Warning	0.5909

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8758	LogS
Caco-2 Permeability	1.6877	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9274	LD50, mol/kg
Fish Toxicity	0.5094	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5332	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Hydrocarbons
Class	Unsaturated hydrocarbons
Subclass	Branched unsaturated hydrocarbons
Intermediate Tree Nodes	Not available
Direct Parent	Branched unsaturated hydrocarbons
Alternative Parents	Unsaturated aliphatic hydrocarbons Olefins
Molecular Framework	Not available
Substituents	Branched unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - Olefin - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.