POLY(MALEIC ANHYDRIDE-CO-VINYL ACETATE-CO-VINYL CHLORIDE)
General Information
| Mainterm | POLY(MALEIC ANHYDRIDE-CO-VINYL ACETATE-CO-VINYL CHLORIDE) |
| CAS Reg.No.(or other ID) | 25085-82-9 |
| Regnum |
175.105 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168281 |
| IUPAC Name | chloroethene;ethenyl acetate;furan-2,5-dione |
| InChI | InChI=1S/C4H2O3.C4H6O2.C2H3Cl/c5-3-1-2-4(6)7-3;1-3-6-4(2)5;1-2-3/h1-2H;3H,1H2,2H3;2H,1H2 |
| InChI Key | QJNYIFMVIUOUSU-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC=C.C=CCl.C1=CC(=O)OC1=O |
| Molecular Formula | C10H11ClO5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 246.643 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Complexity | 205.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O A A E 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 A A A A A A A A A A A A A A G g I A A A A A C A O g g E I C C A A A B A C I A C D S C A A A C A A A A A A I C A A A A E A A B A A A I A A C E A A A A A A A I Y 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 | 69.7 |
| Monoisotopic Mass | 246.03 |
| Exact Mass | 246.03 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9869 |
| Human Intestinal Absorption | HIA+ | 0.9902 |
| Caco-2 Permeability | Caco2- | 0.5399 |
| P-glycoprotein Substrate | Non-substrate | 0.7732 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8068 |
| Non-inhibitor | 0.9416 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9077 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5976 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7513 |
| CYP450 2D6 Substrate | Non-substrate | 0.8961 |
| CYP450 3A4 Substrate | Non-substrate | 0.6946 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6820 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8640 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6020 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7225 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8799 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9603 |
| Non-inhibitor | 0.9877 | |
| AMES Toxicity | AMES toxic | 0.6171 |
| Carcinogens | Non-carcinogens | 0.7250 |
| Fish Toxicity | High FHMT | 0.9839 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9742 |
| Honey Bee Toxicity | High HBT | 0.8245 |
| Biodegradation | Not ready biodegradable | 0.6808 |
| Acute Oral Toxicity | III | 0.5849 |
| Carcinogenicity (Three-class) | Danger | 0.4637 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4253 | LogS |
| Caco-2 Permeability | 0.5717 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5703 | LD50, mol/kg |
| Fish Toxicity | -0.6736 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3793 | pIGC50, ug/L |
From admetSAR