POLY(DIBUTYL MALEATE-CO-VINYL ACETATE)
General Information
| Mainterm | POLY(DIBUTYL MALEATE-CO-VINYL ACETATE) |
| CAS Reg.No.(or other ID) | 25035-90-9 |
| Regnum |
175.105 175.300 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6441450 |
| IUPAC Name | dibutyl (Z)-but-2-enedioate;ethenyl acetate |
| InChI | InChI=1S/C12H20O4.C4H6O2/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-3-6-4(2)5/h7-8H,3-6,9-10H2,1-2H3;3H,1H2,2H3/b8-7-; |
| InChI Key | VPSZKCCWOGZNLS-CFYXSCKTSA-N |
| Canonical SMILES | CCCCOC(=O)C=CC(=O)OCCCC.CC(=O)OC=C |
| Molecular Formula | C16H26O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 314.378 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 12 |
| Complexity | 275.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 O 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 A A A G g A A A A A A C A C g g A I C C A A A B A 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 I A A C E A A E 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 | 78.9 |
| Monoisotopic Mass | 314.173 |
| Exact Mass | 314.173 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9446 |
| Human Intestinal Absorption | HIA+ | 0.9409 |
| Caco-2 Permeability | Caco2+ | 0.6477 |
| P-glycoprotein Substrate | Non-substrate | 0.6148 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6998 |
| Non-inhibitor | 0.8685 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9060 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6815 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8624 |
| CYP450 2D6 Substrate | Non-substrate | 0.8834 |
| CYP450 3A4 Substrate | Non-substrate | 0.5903 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7581 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8704 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9321 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8101 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7279 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8700 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9416 |
| Non-inhibitor | 0.9621 | |
| AMES Toxicity | Non AMES toxic | 0.9018 |
| Carcinogens | Carcinogens | 0.5590 |
| Fish Toxicity | High FHMT | 0.9853 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9925 |
| Honey Bee Toxicity | High HBT | 0.7828 |
| Biodegradation | Ready biodegradable | 0.8024 |
| Acute Oral Toxicity | IV | 0.6880 |
| Carcinogenicity (Three-class) | Non-required | 0.6095 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3207 | LogS |
| Caco-2 Permeability | 0.9688 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6395 | LD50, mol/kg |
| Fish Toxicity | -0.2737 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3436 | pIGC50, ug/L |
From admetSAR