POLY(BUTYLENE GLYCOL-CO-ISOPHTHALIC ACID-CO-TEREPHTHALIC ACID)
General Information
| Mainterm | POLY(BUTYLENE GLYCOL-CO-ISOPHTHALIC ACID-CO-TEREPHTHALIC ACID) |
| CAS Reg.No.(or other ID) | 30580-17-7 |
| Regnum |
175.300 177.1390 177.2420 177.1590 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169174 |
| IUPAC Name | benzene-1,3-dicarboxylic acid;butane-1,4-diol;terephthalic acid |
| InChI | InChI=1S/2C8H6O4.C4H10O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12;5-3-1-2-4-6/h2*1-4H,(H,9,10)(H,11,12);5-6H,1-4H2 |
| InChI Key | JOPKUZQHGDBDJS-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC(=C1)C(=O)O)C(=O)O.C1=CC(=CC=C1C(=O)O)C(=O)O.C(CCO)CO |
| Molecular Formula | C20H22O10 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 422.386 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Complexity | 366.0 |
| 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 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 I N j K A F R C A c Q A k w A E I m Y f 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 | 190.0 |
| 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+ | 0.7156 |
| Human Intestinal Absorption | HIA+ | 0.7955 |
| Caco-2 Permeability | Caco2- | 0.5723 |
| P-glycoprotein Substrate | Substrate | 0.5052 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9343 |
| Non-inhibitor | 0.9264 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8103 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9094 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7919 |
| CYP450 2D6 Substrate | Non-substrate | 0.9102 |
| CYP450 3A4 Substrate | Non-substrate | 0.7439 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8829 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8932 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9202 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8746 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8233 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9241 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9260 |
| Non-inhibitor | 0.7659 | |
| AMES Toxicity | Non AMES toxic | 0.9120 |
| Carcinogens | Non-carcinogens | 0.9000 |
| Fish Toxicity | High FHMT | 0.9390 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9507 |
| Honey Bee Toxicity | Low HBT | 0.5091 |
| Biodegradation | Ready biodegradable | 0.7399 |
| Acute Oral Toxicity | III | 0.6451 |
| Carcinogenicity (Three-class) | Non-required | 0.7005 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8926 | LogS |
| Caco-2 Permeability | 0.7227 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9605 | LD50, mol/kg |
| Fish Toxicity | 2.0365 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7435 | pIGC50, ug/L |
From admetSAR