POLY(ETHYLENE GLYCOL-CO-SEBACIC ACID)
General Information
| Mainterm | POLY(ETHYLENE GLYCOL-CO-SEBACIC ACID) |
| CAS Reg.No.(or other ID) | 25037-32-5 |
| Regnum |
175.105 175.300 175.320 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168251 |
| IUPAC Name | decanedioic acid;ethane-1,2-diol |
| InChI | InChI=1S/C10H18O4.C2H6O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;3-1-2-4/h1-8H2,(H,11,12)(H,13,14);3-4H,1-2H2 |
| InChI Key | DDLKPTZZDDZLQN-UHFFFAOYSA-N |
| Canonical SMILES | C(CCCCC(=O)O)CCCC(=O)O.C(CO)O |
| Molecular Formula | C12H24O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 264.318 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 10 |
| Complexity | 163.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 C A A A C A C g g A I A 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 B E B I A A A A A Q A A E A A A B 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 | 115.0 |
| Monoisotopic Mass | 264.157 |
| Exact Mass | 264.157 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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- | 0.5221 |
| Human Intestinal Absorption | HIA- | 0.6438 |
| Caco-2 Permeability | Caco2- | 0.7743 |
| P-glycoprotein Substrate | Non-substrate | 0.6158 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9722 |
| Non-inhibitor | 0.9500 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9231 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8525 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8700 |
| CYP450 2D6 Substrate | Non-substrate | 0.8756 |
| CYP450 3A4 Substrate | Non-substrate | 0.7591 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9069 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9095 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9674 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9381 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9403 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9939 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9568 |
| Non-inhibitor | 0.8843 | |
| AMES Toxicity | Non AMES toxic | 0.8933 |
| Carcinogens | Non-carcinogens | 0.8796 |
| Fish Toxicity | High FHMT | 0.8694 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7915 |
| Honey Bee Toxicity | High HBT | 0.5478 |
| Biodegradation | Ready biodegradable | 0.9145 |
| Acute Oral Toxicity | III | 0.5789 |
| Carcinogenicity (Three-class) | Non-required | 0.7565 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3737 | LogS |
| Caco-2 Permeability | -0.1148 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6137 | LD50, mol/kg |
| Fish Toxicity | 3.0625 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3078 | pIGC50, ug/L |
From admetSAR