POLY(BISPHENOL A-CO-ISOPHTHALOYL CHLORIDE-CO-PHOSGENE-CO-TEREPHTHALOYL CHLORIDE)
General Information
| Mainterm | POLY(BISPHENOL A-CO-ISOPHTHALOYL CHLORIDE-CO-PHOSGENE-CO-TEREPHTHALOYL CHLORIDE) |
| CAS Reg.No.(or other ID) | 71519-80-7 |
| Regnum |
177.1585 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 172816 |
| IUPAC Name | benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol |
| InChI | InChI=1S/C15H16O2.2C8H4Cl2O2.CCl2O/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;9-7(11)5-1-2-6(4-3-5)8(10)12;9-7(11)5-2-1-3-6(4-5)8(10)12;2-1(3)4/h3-10,16-17H,1-2H3;2*1-4H; |
| InChI Key | ZRRHAFXFFUMGPE-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C1=CC(=CC(=C1)C(=O)Cl)C(=O)Cl.C1=CC(=CC=C1C(=O)Cl)C(=O)Cl.C(=O)(Cl)Cl |
| Molecular Formula | C32H24Cl6O7 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 733.237 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Complexity | 595.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 8 O A A H 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 M G A A A A A A A A B V A A A G g I A C A A A D g a A m I A y B o A A A g C I A m B a A A A C A A A k I A A I i A E G C s g I J j K D F R K A c Q A k w B E I m Y e I y v C P 4 A A C A A A A A A D A A A Q A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 126.0 |
| Monoisotopic Mass | 729.965 |
| Exact Mass | 731.962 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| 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 | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7952 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6705 |
| P-glycoprotein Substrate | Non-substrate | 0.5186 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9347 |
| Non-inhibitor | 0.8992 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9039 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9382 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7508 |
| CYP450 2D6 Substrate | Non-substrate | 0.8842 |
| CYP450 3A4 Substrate | Substrate | 0.5798 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7849 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6525 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8815 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5556 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8448 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7687 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9704 |
| Non-inhibitor | 0.8687 | |
| AMES Toxicity | Non AMES toxic | 0.9017 |
| Carcinogens | Non-carcinogens | 0.6334 |
| Fish Toxicity | High FHMT | 0.9934 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9810 |
| Honey Bee Toxicity | High HBT | 0.7617 |
| Biodegradation | Not ready biodegradable | 0.9907 |
| Acute Oral Toxicity | III | 0.8273 |
| Carcinogenicity (Three-class) | Non-required | 0.6604 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6381 | LogS |
| Caco-2 Permeability | 0.9166 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5049 | LD50, mol/kg |
| Fish Toxicity | -0.9286 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3381 | pIGC50, ug/L |
From admetSAR