POLY(BUTADIENE-CO-1,3-DIVINYLBENZENE-CO-STYRENE)
General Information
| Mainterm | POLY(BUTADIENE-CO-1,3-DIVINYLBENZENE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 26471-45-4 |
| Regnum |
175.105 175.300 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168549 |
| IUPAC Name | 1,3-bis(ethenyl)benzene;buta-1,3-diene;styrene |
| InChI | InChI=1S/C10H10.C8H8.C4H6/c1-3-9-6-5-7-10(4-2)8-9;1-2-8-6-4-3-5-7-8;1-3-4-2/h3-8H,1-2H2;2-7H,1H2;3-4H,1-2H2 |
| InChI Key | WREGNPCWXFCVRF-UHFFFAOYSA-N |
| Canonical SMILES | C=CC=C.C=CC1=CC=CC=C1.C=CC1=CC(=CC=C1)C=C |
| Molecular Formula | C22H24 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 288.434 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 4 |
| Complexity | 199.0 |
| 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 w 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 E A O A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 288.188 |
| Exact Mass | 288.188 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9745 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.8917 |
| P-glycoprotein Substrate | Non-substrate | 0.7651 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8756 |
| Non-inhibitor | 0.9633 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7923 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3722 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8031 |
| CYP450 2D6 Substrate | Non-substrate | 0.9129 |
| CYP450 3A4 Substrate | Non-substrate | 0.7777 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6145 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7544 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9326 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5415 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8547 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7374 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9237 |
| Non-inhibitor | 0.9459 | |
| AMES Toxicity | Non AMES toxic | 0.8411 |
| Carcinogens | Non-carcinogens | 0.5466 |
| Fish Toxicity | High FHMT | 0.9931 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | High HBT | 0.7714 |
| Biodegradation | Not ready biodegradable | 0.8975 |
| Acute Oral Toxicity | III | 0.7880 |
| Carcinogenicity (Three-class) | Warning | 0.4347 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8423 | LogS |
| Caco-2 Permeability | 2.1290 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9201 | LD50, mol/kg |
| Fish Toxicity | -0.3987 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1331 | pIGC50, ug/L |
From admetSAR