POLY(ETHYLENE-CO-MALEIC ANHYDRIDE)
General Information
| Mainterm | POLY(ETHYLENE-CO-MALEIC ANHYDRIDE) |
| CAS Reg.No.(or other ID) | 9006-26-2 |
| Regnum |
175.105 176.170 177.1200 177.1210 177.1520 178.1005 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 18413762 |
| IUPAC Name | 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione |
| InChI | InChI=1S/C6H4O3/c7-5-3-1-2-4(3)6(8)9-5/h1-2H2 |
| InChI Key | GESSCCPUQBUTFG-UHFFFAOYSA-N |
| Canonical SMILES | C1CC2=C1C(=O)OC2=O |
| Molecular Formula | C6H4O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.095 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 213.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g M A A A A A A A A A A A A A A A A A B A A Q A A A A A A A A A A B I A A A A A A A A A A G g A A A A A A D A C A g A A A C A A A B A C I A g D Q C A A A A A A g A A A A C A E A A E g A B B I A I A A C E A A E A A A I I Q O I S 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 | 43.4 |
| Monoisotopic Mass | 124.016 |
| Exact Mass | 124.016 |
| XLogP3 | None |
| XLogP3-AA | 0.2 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9012 |
| Human Intestinal Absorption | HIA+ | 0.9873 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.7214 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8156 |
| Non-inhibitor | 0.9770 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8089 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5284 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8620 |
| CYP450 2D6 Substrate | Non-substrate | 0.8716 |
| CYP450 3A4 Substrate | Non-substrate | 0.6569 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6379 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8604 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9043 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7966 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9279 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9315 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9360 |
| Non-inhibitor | 0.9773 | |
| AMES Toxicity | Non AMES toxic | 0.7513 |
| Carcinogens | Non-carcinogens | 0.9105 |
| Fish Toxicity | High FHMT | 0.7741 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | High HBT | 0.8427 |
| Biodegradation | Ready biodegradable | 0.9818 |
| Acute Oral Toxicity | III | 0.5921 |
| Carcinogenicity (Three-class) | Non-required | 0.4408 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8851 | LogS |
| Caco-2 Permeability | 1.0518 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2857 | LD50, mol/kg |
| Fish Toxicity | 0.6353 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0823 | pIGC50, ug/L |
From admetSAR