POLY(ADIPIC ACID-CO-1,3-BUTYLENE GLYCOL)
General Information
| Mainterm | POLY(ADIPIC ACID-CO-1,3-BUTYLENE GLYCOL) |
| CAS Reg.No.(or other ID) | 24937-93-7 |
| Regnum |
175.320 177.2420 178.3740 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 159979 |
| IUPAC Name | butane-1,3-diol;hexanedioic acid |
| InChI | InChI=1S/C6H10O4.C4H10O2/c7-5(8)3-1-2-4-6(9)10;1-4(6)2-3-5/h1-4H2,(H,7,8)(H,9,10);4-6H,2-3H2,1H3 |
| InChI Key | KKPMZLPPEXRJOM-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCO)O.C(CCC(=O)O)CC(=O)O |
| Molecular Formula | C10H20O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.264 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Complexity | 142.0 |
| 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 B S 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 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 | 115.0 |
| Monoisotopic Mass | 236.126 |
| Exact Mass | 236.126 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.8410 |
| Human Intestinal Absorption | HIA+ | 0.8357 |
| Caco-2 Permeability | Caco2- | 0.6109 |
| P-glycoprotein Substrate | Non-substrate | 0.5126 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9662 |
| Non-inhibitor | 0.9194 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9147 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8061 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7856 |
| CYP450 2D6 Substrate | Non-substrate | 0.8705 |
| CYP450 3A4 Substrate | Non-substrate | 0.6672 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7493 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8817 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9174 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9225 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8640 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9672 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9557 |
| Non-inhibitor | 0.9152 | |
| AMES Toxicity | Non AMES toxic | 0.9414 |
| Carcinogens | Non-carcinogens | 0.8386 |
| Fish Toxicity | High FHMT | 0.5665 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9174 |
| Honey Bee Toxicity | High HBT | 0.6019 |
| Biodegradation | Ready biodegradable | 0.9811 |
| Acute Oral Toxicity | III | 0.5080 |
| Carcinogenicity (Three-class) | Non-required | 0.7866 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6241 | LogS |
| Caco-2 Permeability | 0.3451 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1372 | LD50, mol/kg |
| Fish Toxicity | 2.5503 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5828 | pIGC50, ug/L |
From admetSAR