POLY(MALEIC ANHYDRIDE)
General Information
| Mainterm | POLY(MALEIC ANHYDRIDE) |
| CAS Reg.No.(or other ID) | 24937-72-2 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7923 |
| IUPAC Name | furan-2,5-dione |
| InChI | InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H |
| InChI Key | FPYJFEHAWHCUMM-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=O)OC1=O |
| Molecular Formula | C4H2O3 |
| Wikipedia | maleic anhydride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.057 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 129.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q 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 A 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 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 | 43.4 |
| Monoisotopic Mass | 98.0 |
| Exact Mass | 98.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9901 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.5137 |
| P-glycoprotein Substrate | Non-substrate | 0.8326 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9064 |
| Non-inhibitor | 0.9788 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9072 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6249 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8094 |
| CYP450 2D6 Substrate | Non-substrate | 0.9114 |
| CYP450 3A4 Substrate | Non-substrate | 0.8024 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8628 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9394 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9477 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8634 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9668 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9535 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9650 |
| Non-inhibitor | 0.9928 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8334 |
| Fish Toxicity | High FHMT | 0.8407 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6807 |
| Honey Bee Toxicity | High HBT | 0.8149 |
| Biodegradation | Ready biodegradable | 0.7254 |
| Acute Oral Toxicity | II | 0.7521 |
| Carcinogenicity (Three-class) | Non-required | 0.5703 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2352 | LogS |
| Caco-2 Permeability | 0.9531 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3576 | LD50, mol/kg |
| Fish Toxicity | 0.7441 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3442 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Furanones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Butenolides |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - 2-furanone - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
From ClassyFire