POLY(PROPYLENE GLYCOL AZELATE)
General Information
| Mainterm | POLY(PROPYLENE GLYCOL AZELATE) |
| CAS Reg.No.(or other ID) | 29408-67-1 |
| Regnum |
175.105 175.320 177.1390 178.3740 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169037 |
| IUPAC Name | nonanedioic acid;propane-1,2-diol |
| InChI | InChI=1S/C9H16O4.C3H8O2/c10-8(11)6-4-2-1-3-5-7-9(12)13;1-3(5)2-4/h1-7H2,(H,10,11)(H,12,13);3-5H,2H2,1H3 |
| InChI Key | FNSYDPIUFNHOJK-UHFFFAOYSA-N |
| Canonical SMILES | CC(CO)O.C(CCCC(=O)O)CCCC(=O)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 | 9 |
| Complexity | 168.0 |
| 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 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 | 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+ | 0.5931 |
| Human Intestinal Absorption | HIA+ | 0.7713 |
| Caco-2 Permeability | Caco2- | 0.7205 |
| P-glycoprotein Substrate | Non-substrate | 0.5526 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9533 |
| Non-inhibitor | 0.8689 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9322 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8864 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8343 |
| CYP450 2D6 Substrate | Non-substrate | 0.8675 |
| CYP450 3A4 Substrate | Non-substrate | 0.6606 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8461 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8940 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9512 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9339 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9245 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9905 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9572 |
| Non-inhibitor | 0.8498 | |
| AMES Toxicity | Non AMES toxic | 0.9525 |
| Carcinogens | Non-carcinogens | 0.8662 |
| Fish Toxicity | High FHMT | 0.8185 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7742 |
| Honey Bee Toxicity | High HBT | 0.5397 |
| Biodegradation | Ready biodegradable | 0.9829 |
| Acute Oral Toxicity | III | 0.5297 |
| Carcinogenicity (Three-class) | Non-required | 0.7921 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5848 | LogS |
| Caco-2 Permeability | -0.0020 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2506 | LD50, mol/kg |
| Fish Toxicity | 2.7768 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7428 | pIGC50, ug/L |
From admetSAR