DIPROPYLENE GLYCOL COPOLYMER OF ADIPIC ACID AND PHTHALIC ANHYDRIDE
General Information
| Mainterm | DIPROPYLENE GLYCOL COPOLYMER OF ADIPIC ACID AND PHTHALIC ANHYDRIDE |
| CAS Reg.No.(or other ID) | 9011-80-7 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165739 |
| IUPAC Name | 2-benzofuran-1,3-dione;hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol |
| InChI | InChI=1S/C8H4O3.C6H10O4.C6H14O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;7-3-1-5-9-6-2-4-8/h1-4H;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2 |
| InChI Key | SEXIZZRPZBSJQC-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)C(=O)OC2=O.C(CCC(=O)O)CC(=O)O.C(CO)COCCCO |
| Molecular Formula | C20H28O10 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 428.434 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 11 |
| Complexity | 343.0 |
| 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 A A A A A A A A A E g 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 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 I N j K A N R i C c Q A l w A E I q 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 | 168.0 |
| Monoisotopic Mass | 428.168 |
| Exact Mass | 428.168 |
| 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+ | 0.8971 |
| Human Intestinal Absorption | HIA+ | 0.9293 |
| Caco-2 Permeability | Caco2- | 0.6674 |
| P-glycoprotein Substrate | Substrate | 0.6659 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8745 |
| Non-inhibitor | 0.8884 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7893 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7181 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8092 |
| CYP450 2D6 Substrate | Non-substrate | 0.8239 |
| CYP450 3A4 Substrate | Non-substrate | 0.6919 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6619 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8734 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9068 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6978 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8821 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9663 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7960 |
| Non-inhibitor | 0.7533 | |
| AMES Toxicity | Non AMES toxic | 0.6380 |
| Carcinogens | Non-carcinogens | 0.9620 |
| Fish Toxicity | High FHMT | 0.9400 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9765 |
| Honey Bee Toxicity | High HBT | 0.6410 |
| Biodegradation | Ready biodegradable | 0.6445 |
| Acute Oral Toxicity | III | 0.6361 |
| Carcinogenicity (Three-class) | Non-required | 0.6819 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6619 | LogS |
| Caco-2 Permeability | 0.2448 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3007 | LD50, mol/kg |
| Fish Toxicity | 1.8715 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4484 | pIGC50, ug/L |
From admetSAR