POLY(ALPHA-METHYLSTYRENE)
General Information
| Mainterm | POLY(ALPHA-METHYLSTYRENE) |
| CAS Reg.No.(or other ID) | 25014-31-7 |
| Regnum |
175.105 175.300 175.320 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7407 |
| IUPAC Name | prop-1-en-2-ylbenzene |
| InChI | InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3 |
| InChI Key | XYLMUPLGERFSHI-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1=CC=CC=C1 |
| Molecular Formula | C9H10 |
| Wikipedia | 2-phenylpropene |
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 | 96.6 |
| 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 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 | 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+ | 0.8955 |
| Human Intestinal Absorption | HIA+ | 0.9939 |
| Caco-2 Permeability | Caco2+ | 0.8377 |
| P-glycoprotein Substrate | Non-substrate | 0.6894 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8657 |
| Non-inhibitor | 0.9818 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8279 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5030 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8335 |
| CYP450 2D6 Substrate | Non-substrate | 0.9169 |
| CYP450 3A4 Substrate | Non-substrate | 0.7271 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6666 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9027 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9055 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8107 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8610 |
| Non-inhibitor | 0.9651 | |
| AMES Toxicity | Non AMES toxic | 0.9371 |
| Carcinogens | Non-carcinogens | 0.5166 |
| Fish Toxicity | High FHMT | 0.9567 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9833 |
| Honey Bee Toxicity | High HBT | 0.8247 |
| Biodegradation | Not ready biodegradable | 0.5367 |
| Acute Oral Toxicity | III | 0.8747 |
| Carcinogenicity (Three-class) | Warning | 0.5257 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9296 | LogS |
| Caco-2 Permeability | 2.0255 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5714 | LD50, mol/kg |
| Fish Toxicity | 0.2971 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3236 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropene - Styrene - Aromatic hydrocarbon - Branched unsaturated hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. |
From ClassyFire