POLY(ADIPIC ACID-CO-DIPROPYLENE GLYCOL)
General Information
| Mainterm | POLY(ADIPIC ACID-CO-DIPROPYLENE GLYCOL) |
| CAS Reg.No.(or other ID) | 64091-34-5 |
| Regnum |
175.320 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 174019 |
| IUPAC Name | hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol |
| InChI | InChI=1S/C6H10O4.C6H14O3/c7-5(8)3-1-2-4-6(9)10;7-3-1-5-9-6-2-4-8/h1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2 |
| InChI Key | UFOMJVWEXUBJQM-UHFFFAOYSA-N |
| Canonical SMILES | C(CCC(=O)O)CC(=O)O.C(CO)COCCCO |
| Molecular Formula | C12H24O7 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 280.317 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 11 |
| Complexity | 155.0 |
| 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 B 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 C 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 | 124.0 |
| Monoisotopic Mass | 280.152 |
| Exact Mass | 280.152 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.8024 |
| Human Intestinal Absorption | HIA+ | 0.7047 |
| Caco-2 Permeability | Caco2- | 0.6636 |
| P-glycoprotein Substrate | Non-substrate | 0.5541 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9118 |
| Non-inhibitor | 0.8035 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8790 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8480 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8712 |
| CYP450 2D6 Substrate | Non-substrate | 0.8855 |
| CYP450 3A4 Substrate | Non-substrate | 0.7584 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9167 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9307 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9545 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9127 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8831 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9871 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8711 |
| Non-inhibitor | 0.8961 | |
| AMES Toxicity | Non AMES toxic | 0.7879 |
| Carcinogens | Non-carcinogens | 0.8346 |
| Fish Toxicity | High FHMT | 0.7336 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6069 |
| Honey Bee Toxicity | High HBT | 0.6238 |
| Biodegradation | Ready biodegradable | 0.8939 |
| Acute Oral Toxicity | III | 0.5470 |
| Carcinogenicity (Three-class) | Non-required | 0.6891 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0323 | LogS |
| Caco-2 Permeability | 0.3516 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5441 | LD50, mol/kg |
| Fish Toxicity | 2.9917 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0392 | pIGC50, ug/L |
From admetSAR