copolymer
General Information
| Mainterm | copolymer |
| CAS Reg.No.(or other ID) | 27029-05-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 19795055 |
| IUPAC Name | prop-1-ene;1,1,2,2-tetrafluoroethene |
| InChI | InChI=1S/C3H6.C2F4/c1-3-2;3-1(4)2(5)6/h3H,1H2,2H3; |
| InChI Key | XIUFWXXRTPHHDQ-UHFFFAOYSA-N |
| Canonical SMILES | CC=C.C(=C(F)F)(F)F |
| Molecular Formula | C5H6F4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.097 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 63.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g A c 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 Q A A A A A A C A C A A B A C A A A A A A C A A C B C A A A A A A A A A A A I A A A A A A A A A A A A A Q 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 A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 142.041 |
| Exact Mass | 142.041 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9734 |
| Human Intestinal Absorption | HIA+ | 0.9942 |
| Caco-2 Permeability | Caco2+ | 0.6566 |
| P-glycoprotein Substrate | Non-substrate | 0.8219 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8613 |
| Non-inhibitor | 0.9755 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9120 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5101 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8357 |
| CYP450 2D6 Substrate | Non-substrate | 0.8882 |
| CYP450 3A4 Substrate | Non-substrate | 0.7019 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6924 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8325 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9363 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7817 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8078 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8255 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9589 |
| Non-inhibitor | 0.9361 | |
| AMES Toxicity | Non AMES toxic | 0.6591 |
| Carcinogens | Carcinogens | 0.7337 |
| Fish Toxicity | High FHMT | 0.9296 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9465 |
| Honey Bee Toxicity | High HBT | 0.8631 |
| Biodegradation | Not ready biodegradable | 0.9705 |
| Acute Oral Toxicity | III | 0.7213 |
| Carcinogenicity (Three-class) | Non-required | 0.5438 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9036 | LogS |
| Caco-2 Permeability | 1.5311 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4705 | LD50, mol/kg |
| Fish Toxicity | 1.2262 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4109 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Vinyl halides |
| Subclass | Vinyl fluorides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Vinyl fluorides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Fluoroalkene - Haloalkene - Vinyl fluoride - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon derivative - Organofluoride - Olefin - Hydrocarbon - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom. |
From ClassyFire