STYRENE-ALLYL ALCOHOL COPOLYMER
General Information
| Mainterm | STYRENE-ALLYL ALCOHOL COPOLYMER |
| CAS Reg.No.(or other ID) | 25119-62-4 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168293 |
| IUPAC Name | prop-2-en-1-ol;styrene |
| InChI | InChI=1S/C8H8.C3H6O/c1-2-8-6-4-3-5-7-8;1-2-3-4/h2-7H,1H2;2,4H,1,3H2 |
| InChI Key | WXNYILVTTOXAFR-UHFFFAOYSA-N |
| Canonical SMILES | C=CCO.C=CC1=CC=CC=C1 |
| Molecular Formula | C11H14O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.232 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 85.4 |
| 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 A A A A A A A A A A A B A A A A G g A A C A A A D A C g m A I w A I A A A g C A A i B C A A A C A A A g A A A I i A A A A I g I N C K A E R C A I A A g g A A I m A c A g 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 | 162.104 |
| Exact Mass | 162.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9670 |
| Human Intestinal Absorption | HIA+ | 0.9890 |
| Caco-2 Permeability | Caco2+ | 0.8611 |
| P-glycoprotein Substrate | Non-substrate | 0.8109 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9490 |
| Non-inhibitor | 0.9411 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8192 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3630 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8066 |
| CYP450 2D6 Substrate | Non-substrate | 0.9139 |
| CYP450 3A4 Substrate | Non-substrate | 0.8185 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5304 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9076 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9514 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6272 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8436 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7611 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8730 |
| Non-inhibitor | 0.9686 | |
| AMES Toxicity | Non AMES toxic | 0.9343 |
| Carcinogens | Non-carcinogens | 0.5258 |
| Fish Toxicity | High FHMT | 0.9325 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9656 |
| Honey Bee Toxicity | High HBT | 0.7707 |
| Biodegradation | Ready biodegradable | 0.6612 |
| Acute Oral Toxicity | III | 0.6789 |
| Carcinogenicity (Three-class) | Non-required | 0.7637 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1935 | LogS |
| Caco-2 Permeability | 1.9152 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9742 | LD50, mol/kg |
| Fish Toxicity | 0.3414 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3912 | pIGC50, ug/L |
From admetSAR