25-Furandione polymer with 13-butadiene
General Information
| Mainterm | 25-Furandione polymer with 13-butadiene |
| CAS Reg.No.(or other ID) | 25655-35-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168405 |
| IUPAC Name | buta-1,3-diene;furan-2,5-dione |
| InChI | InChI=1S/C4H2O3.C4H6/c5-3-1-2-4(6)7-3;1-3-4-2/h1-2H;3-4H,1-2H2 |
| InChI Key | FFPOAADRIDYUKW-UHFFFAOYSA-N |
| Canonical SMILES | C=CC=C.C1=CC(=O)OC1=O |
| Molecular Formula | C8H8O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.149 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 150.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 I 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 | 152.047 |
| Exact Mass | 152.047 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9890 |
| Human Intestinal Absorption | HIA+ | 0.9881 |
| Caco-2 Permeability | Caco2+ | 0.5217 |
| P-glycoprotein Substrate | Non-substrate | 0.8286 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8650 |
| Non-inhibitor | 0.9797 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9007 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5889 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8366 |
| CYP450 2D6 Substrate | Non-substrate | 0.9030 |
| CYP450 3A4 Substrate | Non-substrate | 0.7951 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8583 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9442 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8261 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9156 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9584 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9650 |
| Non-inhibitor | 0.9926 | |
| AMES Toxicity | Non AMES toxic | 0.9235 |
| Carcinogens | Non-carcinogens | 0.8221 |
| Fish Toxicity | High FHMT | 0.9559 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7931 |
| Honey Bee Toxicity | High HBT | 0.8082 |
| Biodegradation | Ready biodegradable | 0.6507 |
| Acute Oral Toxicity | II | 0.6721 |
| Carcinogenicity (Three-class) | Non-required | 0.6172 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3912 | LogS |
| Caco-2 Permeability | 0.9788 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5320 | LD50, mol/kg |
| Fish Toxicity | 0.3520 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0655 | pIGC50, ug/L |
From admetSAR