POLY(MALEIC ANHYDRIDE-CO-PROPYLENE)
General Information
| Mainterm | POLY(MALEIC ANHYDRIDE-CO-PROPYLENE) |
| CAS Reg.No.(or other ID) | 25722-45-6 |
| Regnum |
175.105 175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168413 |
| IUPAC Name | furan-2,5-dione;prop-1-ene |
| InChI | InChI=1S/C4H2O3.C3H6/c5-3-1-2-4(6)7-3;1-3-2/h1-2H;3H,1H2,2H3 |
| InChI Key | DBVUAFDZHKSZJH-UHFFFAOYSA-N |
| Canonical SMILES | CC=C.C1=CC(=O)OC1=O |
| Molecular Formula | C7H8O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.138 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 137.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A 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 A A A A A A C A C A g A A C C A A A B A C I A C D S C A A A A A A A A A A I C A A A A E A A B A A A I Q 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 | 43.4 |
| Monoisotopic Mass | 140.047 |
| Exact Mass | 140.047 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9851 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2+ | 0.5248 |
| P-glycoprotein Substrate | Non-substrate | 0.7753 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8328 |
| Non-inhibitor | 0.9787 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9059 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6163 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7827 |
| CYP450 2D6 Substrate | Non-substrate | 0.9032 |
| CYP450 3A4 Substrate | Non-substrate | 0.7701 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8108 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9232 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9572 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8402 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9252 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9500 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9599 |
| Non-inhibitor | 0.9926 | |
| AMES Toxicity | Non AMES toxic | 0.9006 |
| Carcinogens | Non-carcinogens | 0.8069 |
| Fish Toxicity | High FHMT | 0.9574 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8095 |
| Honey Bee Toxicity | High HBT | 0.7977 |
| Biodegradation | Ready biodegradable | 0.5290 |
| Acute Oral Toxicity | III | 0.5039 |
| Carcinogenicity (Three-class) | Non-required | 0.5888 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5664 | LogS |
| Caco-2 Permeability | 0.9554 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3760 | LD50, mol/kg |
| Fish Toxicity | 0.4924 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2431 | pIGC50, ug/L |
From admetSAR