POLY(ADIPIC ACID-CO-PENTAERYTHRITOL-CO-STEARIC ACID)
General Information
| Mainterm | POLY(ADIPIC ACID-CO-PENTAERYTHRITOL-CO-STEARIC ACID) |
| CAS Reg.No.(or other ID) | 68130-34-7 |
| Regnum |
175.105 177.2420 178.3690 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 163183 |
| IUPAC Name | 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;octadecanoic acid |
| InChI | InChI=1S/C18H36O2.C6H10O4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-5(8)3-1-2-4-6(9)10;6-1-5(2-7,3-8)4-9/h2-17H2,1H3,(H,19,20);1-4H2,(H,7,8)(H,9,10);6-9H,1-4H2 |
| InChI Key | ZIUHCEIEPOPBCK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)O.C(CCC(=O)O)CC(=O)O.C(C(CO)(CO)CO)O |
| Molecular Formula | C29H58O10 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 566.773 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 25 |
| Complexity | 367.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 P 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 C A A A D g C g g A I C C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A E B I A A A A A Q A A F A A A A A A G I y K C 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 | 193.0 |
| Monoisotopic Mass | 566.403 |
| Exact Mass | 566.403 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8379 |
| Human Intestinal Absorption | HIA+ | 0.7980 |
| Caco-2 Permeability | Caco2- | 0.5485 |
| P-glycoprotein Substrate | Substrate | 0.6211 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9526 |
| Non-inhibitor | 0.9010 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9205 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6856 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8311 |
| CYP450 2D6 Substrate | Non-substrate | 0.8713 |
| CYP450 3A4 Substrate | Non-substrate | 0.6595 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6801 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8596 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9124 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9094 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8200 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9724 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9745 |
| Non-inhibitor | 0.8307 | |
| AMES Toxicity | Non AMES toxic | 0.9512 |
| Carcinogens | Non-carcinogens | 0.7867 |
| Fish Toxicity | High FHMT | 0.8245 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9767 |
| Honey Bee Toxicity | High HBT | 0.5939 |
| Biodegradation | Ready biodegradable | 0.5535 |
| Acute Oral Toxicity | IV | 0.5580 |
| Carcinogenicity (Three-class) | Non-required | 0.6902 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7780 | LogS |
| Caco-2 Permeability | 0.3465 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2028 | LD50, mol/kg |
| Fish Toxicity | 2.6404 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6808 | pIGC50, ug/L |
From admetSAR