TRIETHYLENE GLYCOL POLYESTER OF BENZOIC ACID AND PHTHALIC ACID
General Information
| Mainterm | TRIETHYLENE GLYCOL POLYESTER OF BENZOIC ACID AND PHTHALIC ACID |
| CAS Reg.No.(or other ID) | 68186-30-1 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 176297 |
| IUPAC Name | 2-benzofuran-1,3-dione;benzoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol |
| InChI | InChI=1S/C8H4O3.C7H6O2.C6H14O4/c9-7-5-3-1-2-4-6(5)8(10)11-7;8-7(9)6-4-2-1-3-5-6;7-1-3-9-5-6-10-4-2-8/h1-4H;1-5H,(H,8,9);7-8H,1-6H2 |
| InChI Key | GZQRDGOYDVOZEM-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)O.C1=CC=C2C(=C1)C(=O)OC2=O.C(COCCOCCO)O |
| Molecular Formula | C21H24O9 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 420.414 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 8 |
| Complexity | 341.0 |
| 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 S A A A A A w Y A A A A A A A A E g B Q A A A G g A A C A A A D A C g m A I w 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 C c Q A k w A E L u Y e 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 | 140.0 |
| Monoisotopic Mass | 420.142 |
| Exact Mass | 420.142 |
| 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+ | 0.9046 |
| Human Intestinal Absorption | HIA+ | 0.8933 |
| Caco-2 Permeability | Caco2- | 0.6658 |
| P-glycoprotein Substrate | Substrate | 0.7280 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6777 |
| Inhibitor | 0.5179 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7206 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7132 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7620 |
| CYP450 2D6 Substrate | Non-substrate | 0.8264 |
| CYP450 3A4 Substrate | Non-substrate | 0.6348 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6128 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6995 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8914 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5755 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7917 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8957 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8813 |
| Inhibitor | 0.5000 | |
| AMES Toxicity | Non AMES toxic | 0.7109 |
| Carcinogens | Non-carcinogens | 0.9552 |
| Fish Toxicity | High FHMT | 0.9815 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9871 |
| Honey Bee Toxicity | High HBT | 0.5813 |
| Biodegradation | Not ready biodegradable | 0.8255 |
| Acute Oral Toxicity | III | 0.5627 |
| Carcinogenicity (Three-class) | Non-required | 0.6364 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2827 | LogS |
| Caco-2 Permeability | 0.1684 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4532 | LD50, mol/kg |
| Fish Toxicity | 1.6247 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6660 | pIGC50, ug/L |
From admetSAR