METHYLSTYRENE, ALPHA-STYRENE COPOLYMER
General Information
| Mainterm | METHYLSTYRENE, ALPHA-STYRENE COPOLYMER |
| CAS Reg.No.(or other ID) | 9011-11-4 |
| Regnum |
175.105 175.300 175.320 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165735 |
| IUPAC Name | prop-1-en-2-ylbenzene;styrene |
| InChI | InChI=1S/C9H10.C8H8/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8/h3-7H,1H2,2H3;2-7H,1H2 |
| InChI Key | ZAKVZVDDGSFVRG-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1=CC=CC=C1.C=CC1=CC=CC=C1 |
| Molecular Formula | C17H18 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.331 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Complexity | 165.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 w Y A A A A A A A A A A B Q A A A G A A A A A A A D A C A G A A y A I A A A A 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 I C K A E R C A I A A g g A A I i A c A g I 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 | 0.0 |
| Monoisotopic Mass | 222.141 |
| Exact Mass | 222.141 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9059 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.8389 |
| P-glycoprotein Substrate | Non-substrate | 0.6355 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7088 |
| Non-inhibitor | 0.9573 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7626 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4054 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7987 |
| CYP450 2D6 Substrate | Non-substrate | 0.9158 |
| CYP450 3A4 Substrate | Non-substrate | 0.6916 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5436 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7764 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8441 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5527 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6343 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8247 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8675 |
| Non-inhibitor | 0.9192 | |
| AMES Toxicity | Non AMES toxic | 0.8797 |
| Carcinogens | Non-carcinogens | 0.5231 |
| Fish Toxicity | High FHMT | 0.9875 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9971 |
| Honey Bee Toxicity | High HBT | 0.8011 |
| Biodegradation | Not ready biodegradable | 0.8015 |
| Acute Oral Toxicity | III | 0.8725 |
| Carcinogenicity (Three-class) | Non-required | 0.4719 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6371 | LogS |
| Caco-2 Permeability | 2.0118 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8421 | LD50, mol/kg |
| Fish Toxicity | -0.2976 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2010 | pIGC50, ug/L |
From admetSAR