POLY(METHYL STYRENE)
General Information
| Mainterm | POLY(METHYL STYRENE) |
| CAS Reg.No.(or other ID) | 9017-21-4 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11904 |
| IUPAC Name | 1-ethenyl-2-methylbenzene |
| InChI | InChI=1S/C9H10/c1-3-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3 |
| InChI Key | NVZWEEGUWXZOKI-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1C=C |
| Molecular Formula | CH3C6H4CH=CH2 |
| Wikipedia | 2-vinyltoluene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.179 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 94.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 A A A A A A A A A A A B A 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 g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 118.078 |
| Exact Mass | 118.078 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9790 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.8796 |
| P-glycoprotein Substrate | Non-substrate | 0.7461 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8664 |
| Non-inhibitor | 0.9857 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8580 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4674 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7702 |
| CYP450 2D6 Substrate | Non-substrate | 0.8710 |
| CYP450 3A4 Substrate | Non-substrate | 0.7582 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5154 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8466 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9350 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7088 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9169 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5113 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9111 |
| Non-inhibitor | 0.9627 | |
| AMES Toxicity | Non AMES toxic | 0.9257 |
| Carcinogens | Non-carcinogens | 0.5989 |
| Fish Toxicity | High FHMT | 0.9835 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9930 |
| Honey Bee Toxicity | High HBT | 0.7266 |
| Biodegradation | Not ready biodegradable | 0.8304 |
| Acute Oral Toxicity | III | 0.8630 |
| Carcinogenicity (Three-class) | Non-required | 0.4777 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7368 | LogS |
| Caco-2 Permeability | 2.0943 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6883 | LD50, mol/kg |
| Fish Toxicity | 0.5417 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6053 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Styrenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Styrenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Styrene - Toluene - Aromatic hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
From ClassyFire