POLY(ETHYLENE-CO-5-ETHYLIDENE-2-NORBORNENE-CO-PROPYLENE)

Mainterm	POLY(ETHYLENE-CO-5-ETHYLIDENE-2-NORBORNENE-CO-PROPYLENE)
CAS Reg.No.(or other ID)	25038-36-2
Regnum	177.1200 177.1210 177.2600 177.1520 178.1005

From www.fda.gov

2D Structure
CID	6441451
IUPAC Name	ethene;(5E)-5-ethylidenebicyclo[2.2.1]hept-2-ene;prop-1-ene
InChI	InChI=1S/C9H12.C3H6.C2H4/c1-2-8-5-7-3-4-9(8)6-7;1-3-2;1-2/h2-4,7,9H,5-6H2,1H3;3H,1H2,2H3;1-2H2/b8-2+;;
InChI Key	MPXNNMASLYQCAH-SZPWSVBHSA-N
Canonical SMILES	CC=C.CC=C1CC2CC1C=C2.C=C
Molecular Formula	C14H22

From Pubchem

Property Name	Property Value
Molecular Weight	190.33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Complexity	182.0
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 Y I A A A A g 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 Q 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 g A A A I C A A A A A g A A A I A A Q A A A A A A g A A I A A M A A A A O A 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 A A A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	190.172
Exact Mass	190.172
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9470
Human Intestinal Absorption	HIA+	0.9891
Caco-2 Permeability	Caco2+	0.6924
P-glycoprotein Substrate	Non-substrate	0.6311
P-glycoprotein Inhibitor	Non-inhibitor	0.7479
P-glycoprotein Inhibitor	Non-inhibitor	0.9783
Renal Organic Cation Transporter	Non-inhibitor	0.8037
Distribution
Subcellular localization	Lysosome	0.8414
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8774
CYP450 2D6 Substrate	Non-substrate	0.8549
CYP450 3A4 Substrate	Non-substrate	0.6209
CYP450 1A2 Inhibitor	Non-inhibitor	0.6534
CYP450 2C9 Inhibitor	Non-inhibitor	0.8791
CYP450 2D6 Inhibitor	Non-inhibitor	0.9053
CYP450 2C19 Inhibitor	Non-inhibitor	0.7378
CYP450 3A4 Inhibitor	Non-inhibitor	0.7410
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7168
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9177
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9143
AMES Toxicity	Non AMES toxic	0.8950
Carcinogens	Non-carcinogens	0.6505
Fish Toxicity	High FHMT	0.9594
Tetrahymena Pyriformis Toxicity	High TPT	0.9214
Honey Bee Toxicity	High HBT	0.8576
Biodegradation	Ready biodegradable	0.6085
Acute Oral Toxicity	III	0.6446
Carcinogenicity (Three-class)	Warning	0.4536

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3638	LogS
Caco-2 Permeability	1.6303	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3155	LD50, mol/kg
Fish Toxicity	0.1078	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1664	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	Polycyclic hydrocarbons Unsaturated aliphatic hydrocarbons Olefins
Molecular Framework	Not available
Substituents	Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Unsaturated aliphatic hydrocarbon - Olefin - Aliphatic homopolycyclic 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.