POLY(BISPHENOL A-CO-4,4'-DICHLORODIPHENYL SULFONE)
General Information
| Mainterm | POLY(BISPHENOL A-CO-4,4'-DICHLORODIPHENYL SULFONE) |
| CAS Reg.No.(or other ID) | 25154-01-2 |
| Regnum |
177.1655 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 160001 |
| IUPAC Name | 1-chloro-4-(4-chlorophenyl)sulfonylbenzene;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol |
| InChI | InChI=1S/C15H16O2.C12H8Cl2O2S/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h3-10,16-17H,1-2H3;1-8H |
| InChI Key | IQNPTYXQCJVNHR-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl |
| Molecular Formula | C27H24Cl2O4S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 515.445 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 515.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 O A B G 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 Y A C A A A D g a A 2 C A y B 4 A A A g q A A i B C A H B C A A A g L R A I i B g G C o g I J i K j E x K A c A A k w B E o m A e A w P A P o A I A A A A A A A B A B A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 83.0 |
| Monoisotopic Mass | 514.077 |
| Exact Mass | 514.077 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7431 |
| Human Intestinal Absorption | HIA+ | 0.9685 |
| Caco-2 Permeability | Caco2- | 0.5547 |
| P-glycoprotein Substrate | Non-substrate | 0.6501 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8469 |
| Non-inhibitor | 0.9856 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8854 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6015 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6390 |
| CYP450 2D6 Substrate | Non-substrate | 0.7923 |
| CYP450 3A4 Substrate | Substrate | 0.5338 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5803 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5280 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9195 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5415 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5921 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5701 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9711 |
| Non-inhibitor | 0.7615 | |
| AMES Toxicity | Non AMES toxic | 0.8582 |
| Carcinogens | Carcinogens | 0.6587 |
| Fish Toxicity | High FHMT | 0.9872 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7644 |
| Honey Bee Toxicity | High HBT | 0.7235 |
| Biodegradation | Not ready biodegradable | 0.9914 |
| Acute Oral Toxicity | III | 0.5835 |
| Carcinogenicity (Three-class) | Non-required | 0.5978 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9649 | LogS |
| Caco-2 Permeability | 0.6549 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3797 | LD50, mol/kg |
| Fish Toxicity | 0.9921 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5113 | pIGC50, ug/L |
From admetSAR