POLY(ETHYLENE-CO-1,4-HEXADIENE-CO-2,5-NORBORNADIENE-CO-PROPYLENE)
General Information
| Mainterm | POLY(ETHYLENE-CO-1,4-HEXADIENE-CO-2,5-NORBORNADIENE-CO-PROPYLENE) |
| CAS Reg.No.(or other ID) | 25190-87-8 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6441455 |
| IUPAC Name | bicyclo[2.2.1]hepta-2,5-diene;ethene;(4E)-hexa-1,4-diene;prop-1-ene |
| InChI | InChI=1S/C7H8.C6H10.C3H6.C2H4/c1-2-7-4-3-6(1)5-7;1-3-5-6-4-2;1-3-2;1-2/h1-4,6-7H,5H2;3-4,6H,1,5H2,2H3;3H,1H2,2H3;1-2H2/b;6-4+;; |
| InChI Key | GXXRDSJORVPUFQ-NGRWPUITSA-N |
| Canonical SMILES | CC=C.CC=CCC=C.C=C.C1C2C=CC1C=C2 |
| Molecular Formula | C18H28 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 244.422 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Complexity | 162.0 |
| 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 Q 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 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 I A A A A M 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 | 244.219 |
| Exact Mass | 244.219 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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 | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9817 |
| Human Intestinal Absorption | HIA+ | 0.9891 |
| Caco-2 Permeability | Caco2+ | 0.7656 |
| P-glycoprotein Substrate | Non-substrate | 0.7440 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8721 |
| Non-inhibitor | 0.9538 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8276 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8009 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8221 |
| CYP450 2D6 Substrate | Non-substrate | 0.8291 |
| CYP450 3A4 Substrate | Non-substrate | 0.7108 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7109 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9053 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9110 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7489 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7908 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7521 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9326 |
| Non-inhibitor | 0.9702 | |
| AMES Toxicity | Non AMES toxic | 0.8600 |
| Carcinogens | Non-carcinogens | 0.5874 |
| Fish Toxicity | High FHMT | 0.9792 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9903 |
| Honey Bee Toxicity | High HBT | 0.8548 |
| Biodegradation | Not ready biodegradable | 0.7492 |
| Acute Oral Toxicity | IV | 0.4807 |
| Carcinogenicity (Three-class) | Non-required | 0.5109 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8527 | LogS |
| Caco-2 Permeability | 1.6830 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2106 | LD50, mol/kg |
| Fish Toxicity | -0.0320 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4437 | pIGC50, ug/L |
From admetSAR