PPG PENTAERYTHRITOL ETHER
General Information
| Mainterm | PPG PENTAERYTHRITOL ETHER |
| CAS Reg.No.(or other ID) | 9051-49-4 |
| Regnum |
175.105 177.1680 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165767 |
| IUPAC Name | 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]propan-1-ol |
| InChI | InChI=1S/C17H36O8.C5H12O4/c18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21;6-1-5(2-7,3-8)4-9/h18-21H,1-16H2;6-9H,1-4H2 |
| InChI Key | PWIIWDSISSNGLT-UHFFFAOYSA-N |
| Canonical SMILES | C(CO)COCC(COCCCO)(COCCCO)COCCCO.C(C(CO)(CO)CO)O |
| Molecular Formula | C22H48O12 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 504.614 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 24 |
| Complexity | 263.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 D g C g g A I A A A A A B g 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 E A A A A A A C Q A A B 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 = = |
| Topological Polar Surface Area | 199.0 |
| Monoisotopic Mass | 504.315 |
| Exact Mass | 504.315 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| 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+ | 0.7763 |
| Human Intestinal Absorption | HIA+ | 0.8553 |
| Caco-2 Permeability | Caco2- | 0.5946 |
| P-glycoprotein Substrate | Non-substrate | 0.5068 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8343 |
| Non-inhibitor | 0.6887 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8769 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5982 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8809 |
| CYP450 2D6 Substrate | Non-substrate | 0.8700 |
| CYP450 3A4 Substrate | Non-substrate | 0.7193 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8580 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8858 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9396 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8495 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9226 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9610 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8642 |
| Non-inhibitor | 0.8661 | |
| AMES Toxicity | Non AMES toxic | 0.7949 |
| Carcinogens | Non-carcinogens | 0.7575 |
| Fish Toxicity | Low FHMT | 0.8889 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8201 |
| Honey Bee Toxicity | High HBT | 0.7221 |
| Biodegradation | Not ready biodegradable | 0.7751 |
| Acute Oral Toxicity | IV | 0.5669 |
| Carcinogenicity (Three-class) | Non-required | 0.6326 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5222 | LogS |
| Caco-2 Permeability | 0.4167 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0144 | LD50, mol/kg |
| Fish Toxicity | 3.6029 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9319 | pIGC50, ug/L |
From admetSAR