POLY(MALEIC ACID-CO-VINYL ACETATE-CO-VINYL CHLORIDE)
General Information
| Mainterm | POLY(MALEIC ACID-CO-VINYL ACETATE-CO-VINYL CHLORIDE) |
| CAS Reg.No.(or other ID) | 9005-09-8 |
| Regnum |
175.300 175.320 176.170 177.1200 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 44146496 |
| IUPAC Name | (Z)-but-2-enedioic acid;chloroethene;ethenyl acetate |
| InChI | InChI=1S/C4H4O4.C4H6O2.C2H3Cl/c5-3(6)1-2-4(7)8;1-3-6-4(2)5;1-2-3/h1-2H,(H,5,6)(H,7,8);3H,1H2,2H3;2H,1H2/b2-1-;; |
| InChI Key | VJFPVACZAZLCCM-UAIGNFCESA-N |
| Canonical SMILES | CC(=O)OC=C.C=CCl.C(=CC(=O)O)C(=O)O |
| Molecular Formula | C10H13ClO6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 264.658 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Complexity | 195.0 |
| 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 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 g g E I C C A A A B g 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 A A A A E A A A A A A A E 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 | 101.0 |
| Monoisotopic Mass | 264.04 |
| Exact Mass | 264.04 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9215 |
| Human Intestinal Absorption | HIA+ | 0.9199 |
| Caco-2 Permeability | Caco2- | 0.6461 |
| P-glycoprotein Substrate | Non-substrate | 0.7471 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9592 |
| Non-inhibitor | 0.9464 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9548 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7975 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7672 |
| CYP450 2D6 Substrate | Non-substrate | 0.9268 |
| CYP450 3A4 Substrate | Non-substrate | 0.7129 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9131 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8292 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9375 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8460 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7873 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9821 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9804 |
| Non-inhibitor | 0.9795 | |
| AMES Toxicity | Non AMES toxic | 0.5383 |
| Carcinogens | Carcinogens | 0.6500 |
| Fish Toxicity | High FHMT | 0.9783 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6101 |
| Honey Bee Toxicity | High HBT | 0.7646 |
| Biodegradation | Not ready biodegradable | 0.7829 |
| Acute Oral Toxicity | III | 0.4940 |
| Carcinogenicity (Three-class) | Non-required | 0.5854 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9229 | LogS |
| Caco-2 Permeability | 0.2836 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5364 | LD50, mol/kg |
| Fish Toxicity | -0.0067 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2220 | pIGC50, ug/L |
From admetSAR