POLY(PHENOL-CO-STYRENE)
General Information
| Mainterm | POLY(PHENOL-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 26062-78-2 |
| Regnum |
175.105 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168471 |
| IUPAC Name | phenol;styrene |
| InChI | InChI=1S/C8H8.C6H6O/c1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h2-7H,1H2;1-5,7H |
| InChI Key | UZRCGISJYYLJMA-UHFFFAOYSA-N |
| Canonical SMILES | C=CC1=CC=CC=C1.C1=CC=C(C=C1)O |
| Molecular Formula | C14H14O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.265 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 114.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 S A m A A w B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w A A O 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 A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 198.104 |
| Exact Mass | 198.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9084 |
| Human Intestinal Absorption | HIA+ | 0.9932 |
| Caco-2 Permeability | Caco2+ | 0.9069 |
| P-glycoprotein Substrate | Non-substrate | 0.7325 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8574 |
| Non-inhibitor | 0.9649 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8082 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5875 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7569 |
| CYP450 2D6 Substrate | Non-substrate | 0.9130 |
| CYP450 3A4 Substrate | Non-substrate | 0.7003 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8291 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7587 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9416 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7464 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7148 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6023 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8171 |
| Non-inhibitor | 0.9359 | |
| AMES Toxicity | Non AMES toxic | 0.8742 |
| Carcinogens | Non-carcinogens | 0.7560 |
| Fish Toxicity | High FHMT | 0.9904 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9941 |
| Honey Bee Toxicity | High HBT | 0.8392 |
| Biodegradation | Not ready biodegradable | 0.8445 |
| Acute Oral Toxicity | III | 0.6126 |
| Carcinogenicity (Three-class) | Non-required | 0.5905 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1979 | LogS |
| Caco-2 Permeability | 1.7805 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1147 | LD50, mol/kg |
| Fish Toxicity | 0.1676 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5856 | pIGC50, ug/L |
From admetSAR