POLYETHYLENE PHTHALATE
General Information
| Mainterm | POLYETHYLENE PHTHALATE |
| CAS Reg.No.(or other ID) | 25610-19-9 |
| Regnum |
175.105 175.300 177.1390 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168397 |
| IUPAC Name | ethane-1,2-diol;phthalic acid |
| InChI | InChI=1S/C8H6O4.C2H6O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;3-1-2-4/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2 |
| InChI Key | TUJBOVNFJNICLL-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(CO)O |
| Molecular Formula | C10H12O6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 228.2 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 183.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A C g m A I w C I A A A g C I A i D S C A A C A A A k A A A I i A E A C M g J N j K A F R C A c Q A k w A E J m Y f L y K C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 115.0 |
| Monoisotopic Mass | 228.063 |
| Exact Mass | 228.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.5105 |
| Human Intestinal Absorption | HIA+ | 0.5372 |
| Caco-2 Permeability | Caco2- | 0.6143 |
| P-glycoprotein Substrate | Non-substrate | 0.6024 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9382 |
| Non-inhibitor | 0.9736 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9118 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8888 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8411 |
| CYP450 2D6 Substrate | Non-substrate | 0.8973 |
| CYP450 3A4 Substrate | Non-substrate | 0.7776 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7940 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8904 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9325 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9079 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9416 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9840 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9604 |
| Non-inhibitor | 0.8915 | |
| AMES Toxicity | Non AMES toxic | 0.8995 |
| Carcinogens | Non-carcinogens | 0.8882 |
| Fish Toxicity | High FHMT | 0.8604 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9707 |
| Honey Bee Toxicity | Low HBT | 0.6152 |
| Biodegradation | Ready biodegradable | 0.9211 |
| Acute Oral Toxicity | III | 0.7859 |
| Carcinogenicity (Three-class) | Non-required | 0.7396 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4800 | LogS |
| Caco-2 Permeability | 0.2499 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5388 | LD50, mol/kg |
| Fish Toxicity | 1.9304 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1852 | pIGC50, ug/L |
From admetSAR