POLY(DIMETHYL ISOPHTHALATE-CO-DIMETHYL TEREPHTHALATE-CO-ETHYLENE GLYCOL)
General Information
| Mainterm | POLY(DIMETHYL ISOPHTHALATE-CO-DIMETHYL TEREPHTHALATE-CO-ETHYLENE GLYCOL) |
| CAS Reg.No.(or other ID) | 25135-73-3 |
| Regnum |
177.1630 177.1390 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168306 |
| IUPAC Name | dimethyl benzene-1,3-dicarboxylate;2,3-dimethylterephthalic acid;ethane-1,2-diol |
| InChI | InChI=1S/2C10H10O4.C2H6O2/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-5-6(2)8(10(13)14)4-3-7(5)9(11)12;3-1-2-4/h3-6H,1-2H3;3-4H,1-2H3,(H,11,12)(H,13,14);3-4H,1-2H2 |
| InChI Key | LNPZBQGEAHVBBS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CC(=C1C)C(=O)O)C(=O)O.COC(=O)C1=CC(=CC=C1)C(=O)OC.C(CO)O |
| Molecular Formula | C22H26O10 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 450.44 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Complexity | 431.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 w Y A A A A A A A A A A B Q A A A G g A A C A A A D A C g m A I y C I A A B 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 N R i A c Q A k w A E J u Y e I 7 v i O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 168.0 |
| Monoisotopic Mass | 450.153 |
| Exact Mass | 450.153 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5939 |
| Human Intestinal Absorption | HIA- | 0.6002 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Substrate | 0.5864 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6297 |
| Non-inhibitor | 0.5329 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8810 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9087 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7897 |
| CYP450 2D6 Substrate | Non-substrate | 0.8713 |
| CYP450 3A4 Substrate | Non-substrate | 0.5664 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7018 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7229 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9212 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7599 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8387 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9002 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9662 |
| Non-inhibitor | 0.6734 | |
| AMES Toxicity | Non AMES toxic | 0.8522 |
| Carcinogens | Non-carcinogens | 0.8501 |
| Fish Toxicity | High FHMT | 0.9367 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | Low HBT | 0.5542 |
| Biodegradation | Not ready biodegradable | 0.6665 |
| Acute Oral Toxicity | III | 0.7765 |
| Carcinogenicity (Three-class) | Non-required | 0.7297 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8719 | LogS |
| Caco-2 Permeability | 0.3579 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9385 | LD50, mol/kg |
| Fish Toxicity | 1.7108 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0988 | pIGC50, ug/L |
From admetSAR