POLY(ADIPIC ACID-CO-BUTYLENE GLYCOL-CO-ETHYLENE GLYCOL)
General Information
| Mainterm | POLY(ADIPIC ACID-CO-BUTYLENE GLYCOL-CO-ETHYLENE GLYCOL) |
| CAS Reg.No.(or other ID) | 26570-73-0 |
| Regnum |
175.105 175.300 177.1390 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 161530 |
| IUPAC Name | butane-1,4-diol;ethane-1,2-diol;hexanedioic acid |
| InChI | InChI=1S/C6H10O4.C4H10O2.C2H6O2/c7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2;3-4H,1-2H2 |
| InChI Key | LBXDJRWWKSGUOY-UHFFFAOYSA-N |
| Canonical SMILES | C(CCC(=O)O)CC(=O)O.C(CCO)CO.C(CO)O |
| Molecular Formula | C12H26O8 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 298.332 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Complexity | 137.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 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 H I S 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 | 156.0 |
| Monoisotopic Mass | 298.163 |
| Exact Mass | 298.163 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.5842 |
| Human Intestinal Absorption | HIA- | 0.6819 |
| Caco-2 Permeability | Caco2- | 0.7872 |
| P-glycoprotein Substrate | Non-substrate | 0.5938 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9734 |
| Non-inhibitor | 0.9713 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9337 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8235 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8595 |
| CYP450 2D6 Substrate | Non-substrate | 0.8793 |
| CYP450 3A4 Substrate | Non-substrate | 0.7581 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8800 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9168 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9674 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9403 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9416 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9918 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9708 |
| Non-inhibitor | 0.8986 | |
| AMES Toxicity | Non AMES toxic | 0.8956 |
| Carcinogens | Non-carcinogens | 0.8771 |
| Fish Toxicity | High FHMT | 0.7107 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8588 |
| Honey Bee Toxicity | High HBT | 0.5356 |
| Biodegradation | Ready biodegradable | 0.9307 |
| Acute Oral Toxicity | III | 0.5605 |
| Carcinogenicity (Three-class) | Non-required | 0.7407 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5392 | LogS |
| Caco-2 Permeability | -0.0861 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6688 | LD50, mol/kg |
| Fish Toxicity | 3.0722 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8115 | pIGC50, ug/L |
From admetSAR