POLY(DIMETHYL TEREPHTHALATE-CO-ETHYLENE GLYCOL-CO-ISOPHTHALIC ACID)
General Information
| Mainterm | POLY(DIMETHYL TEREPHTHALATE-CO-ETHYLENE GLYCOL-CO-ISOPHTHALIC ACID) |
| CAS Reg.No.(or other ID) | 26006-30-4 |
| Regnum |
177.1630 177.1390 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168458 |
| IUPAC Name | benzene-1,3-dicarboxylic acid;dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol |
| InChI | InChI=1S/C10H10O4.C8H6O4.C2H6O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4/h3-6H,1-2H3;1-4H,(H,9,10)(H,11,12);3-4H,1-2H2 |
| InChI Key | NLGMKUUJPDKCLK-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1=CC=C(C=C1)C(=O)OC.C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CO)O |
| Molecular Formula | C20H22O10 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 422.386 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Complexity | 377.0 |
| 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 n C O Q A A C A A A A A A C A A A Q A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 168.0 |
| Monoisotopic Mass | 422.121 |
| Exact Mass | 422.121 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| 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- | 0.5125 |
| Human Intestinal Absorption | HIA- | 0.5603 |
| Caco-2 Permeability | Caco2- | 0.5266 |
| P-glycoprotein Substrate | Substrate | 0.5848 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8031 |
| Non-inhibitor | 0.7353 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8598 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8829 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8120 |
| CYP450 2D6 Substrate | Non-substrate | 0.8855 |
| CYP450 3A4 Substrate | Non-substrate | 0.6266 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8215 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7582 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9345 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8315 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8878 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9252 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9681 |
| Non-inhibitor | 0.7252 | |
| AMES Toxicity | Non AMES toxic | 0.8575 |
| Carcinogens | Non-carcinogens | 0.8616 |
| Fish Toxicity | High FHMT | 0.9151 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9987 |
| Honey Bee Toxicity | Low HBT | 0.5281 |
| Biodegradation | Ready biodegradable | 0.5187 |
| Acute Oral Toxicity | III | 0.8017 |
| Carcinogenicity (Three-class) | Non-required | 0.7756 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2683 | LogS |
| Caco-2 Permeability | 0.2314 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7749 | LD50, mol/kg |
| Fish Toxicity | 1.7702 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0425 | pIGC50, ug/L |
From admetSAR