POLY(ACRYLIC ACID-CO-ETHYLENE-CO-VINYL CHLORIDE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-ETHYLENE-CO-VINYL CHLORIDE) |
| CAS Reg.No.(or other ID) | 26713-16-6 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168592 |
| IUPAC Name | chloroethene;ethene;prop-2-enoic acid |
| InChI | InChI=1S/C3H4O2.C2H3Cl.C2H4/c1-2-3(4)5;1-2-3;1-2/h2H,1H2,(H,4,5);2H,1H2;1-2H2 |
| InChI Key | ZRZFOAKJMFTZBG-UHFFFAOYSA-N |
| Canonical SMILES | C=C.C=CC(=O)O.C=CCl |
| Molecular Formula | C7H11ClO2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.613 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 66.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A E 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 g I A C A A A C A O A g E A A C A A A A g C I A C D S C A A A A A A A A A A I A A A A A E A A B A A A A A A A A A A A A A A A E I 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 | 37.3 |
| Monoisotopic Mass | 162.045 |
| Exact Mass | 162.045 |
| 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 | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9635 |
| Human Intestinal Absorption | HIA+ | 0.9902 |
| Caco-2 Permeability | Caco2+ | 0.6347 |
| P-glycoprotein Substrate | Non-substrate | 0.8961 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9823 |
| Non-inhibitor | 0.9893 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9427 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5553 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7862 |
| CYP450 2D6 Substrate | Non-substrate | 0.9336 |
| CYP450 3A4 Substrate | Non-substrate | 0.7600 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8023 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8885 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9320 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8408 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9856 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9723 |
| Non-inhibitor | 0.9875 | |
| AMES Toxicity | AMES toxic | 0.7507 |
| Carcinogens | Carcinogens | 0.7470 |
| Fish Toxicity | High FHMT | 0.9264 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7199 |
| Honey Bee Toxicity | High HBT | 0.8389 |
| Biodegradation | Ready biodegradable | 0.5062 |
| Acute Oral Toxicity | I | 0.5412 |
| Carcinogenicity (Three-class) | Non-required | 0.6263 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4233 | LogS |
| Caco-2 Permeability | 1.4334 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5388 | LD50, mol/kg |
| Fish Toxicity | 0.1511 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4588 | pIGC50, ug/L |
From admetSAR