POLY(ALPHA-METHYLSTYRENE-CO-VINYLTOLUENE), HYDROGENATED
General Information
| Mainterm | POLY(ALPHA-METHYLSTYRENE-CO-VINYLTOLUENE), HYDROGENATED |
| CAS Reg.No.(or other ID) | 68441-38-3 |
| Regnum |
178.3610 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165742 |
| IUPAC Name | 1-ethenyl-2-methylbenzene;prop-1-en-2-ylbenzene |
| InChI | InChI=1S/2C9H10/c1-8(2)9-6-4-3-5-7-9;1-3-9-7-5-4-6-8(9)2/h2*3-7H,1H2,2H3 |
| InChI Key | OSBCHXNIHVRZCO-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1C=C.CC(=C)C1=CC=CC=C1 |
| Molecular Formula | C18H20 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.358 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Complexity | 191.0 |
| 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 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 | 236.157 |
| Exact Mass | 236.157 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9383 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.8451 |
| P-glycoprotein Substrate | Non-substrate | 0.6303 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Non-inhibitor | 0.9642 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7784 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5616 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8185 |
| CYP450 2D6 Substrate | Non-substrate | 0.8640 |
| CYP450 3A4 Substrate | Non-substrate | 0.6241 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6407 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6482 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7442 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7714 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6472 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9085 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9003 |
| Non-inhibitor | 0.8652 | |
| AMES Toxicity | Non AMES toxic | 0.8296 |
| Carcinogens | Non-carcinogens | 0.5570 |
| Fish Toxicity | High FHMT | 0.9909 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9956 |
| Honey Bee Toxicity | High HBT | 0.7663 |
| Biodegradation | Not ready biodegradable | 0.8540 |
| Acute Oral Toxicity | III | 0.8125 |
| Carcinogenicity (Three-class) | Non-required | 0.5404 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7226 | LogS |
| Caco-2 Permeability | 2.1357 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9815 | LD50, mol/kg |
| Fish Toxicity | -0.3515 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0532 | pIGC50, ug/L |
From admetSAR