ETHYLENE AND 2-NORBORNENE COPOLYMERS
General Information
| Mainterm | ETHYLENE AND 2-NORBORNENE COPOLYMERS |
| CAS Reg.No.(or other ID) | 26007-43-2 |
| Regnum |
177.1520 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168460 |
| IUPAC Name | bicyclo[2.2.1]hept-2-ene;ethene |
| InChI | InChI=1S/C7H10.C2H4/c1-2-7-4-3-6(1)5-7;1-2/h1-2,6-7H,3-5H2;1-2H2 |
| InChI Key | SFFFIHNOEGSAIH-UHFFFAOYSA-N |
| Canonical SMILES | C=C.C1CC2CC1C=C2 |
| Molecular Formula | C9H14 |
| Wikipedia | Cyclic olefin copolymer |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.211 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 90.6 |
| 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 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 A A A A A A A C A A C 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 | 122.11 |
| Exact Mass | 122.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9693 |
| Human Intestinal Absorption | HIA+ | 0.9861 |
| Caco-2 Permeability | Caco2+ | 0.7476 |
| P-glycoprotein Substrate | Non-substrate | 0.7925 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9118 |
| Non-inhibitor | 0.9693 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7925 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6143 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8541 |
| CYP450 2D6 Substrate | Non-substrate | 0.8451 |
| CYP450 3A4 Substrate | Non-substrate | 0.7575 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6278 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9085 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9475 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8335 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9056 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7137 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8441 |
| Non-inhibitor | 0.9628 | |
| AMES Toxicity | Non AMES toxic | 0.9129 |
| Carcinogens | Non-carcinogens | 0.7454 |
| Fish Toxicity | High FHMT | 0.9379 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9400 |
| Honey Bee Toxicity | High HBT | 0.8278 |
| Biodegradation | Not ready biodegradable | 0.5570 |
| Acute Oral Toxicity | III | 0.5331 |
| Carcinogenicity (Three-class) | Warning | 0.5068 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7165 | LogS |
| Caco-2 Permeability | 1.8113 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.9196 | LD50, mol/kg |
| Fish Toxicity | 0.4384 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3924 | pIGC50, ug/L |
From admetSAR