POLY(BUTADIENE-CO-DIVINYLBENZENE-CO-STYRENE)
General Information
| Mainterm | POLY(BUTADIENE-CO-DIVINYLBENZENE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 9052-84-0 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165773 |
| IUPAC Name | 1,2-bis(ethenyl)benzene;buta-1,3-diene;styrene |
| InChI | InChI=1S/C10H10.C8H8.C4H6/c1-3-9-7-5-6-8-10(9)4-2;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 | XSHWKULGRFTYIT-UHFFFAOYSA-N |
| Canonical SMILES | C=CC=C.C=CC1=CC=CC=C1.C=CC1=CC=CC=C1C=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 | 197.0 |
| 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 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 | 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+ | 0.9829 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.8857 |
| P-glycoprotein Substrate | Non-substrate | 0.7610 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7464 |
| Non-inhibitor | 0.9716 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7919 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4219 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7907 |
| CYP450 2D6 Substrate | Non-substrate | 0.8812 |
| CYP450 3A4 Substrate | Non-substrate | 0.7601 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7497 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5378 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9032 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7388 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8784 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8577 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9256 |
| Non-inhibitor | 0.9237 | |
| AMES Toxicity | Non AMES toxic | 0.9045 |
| Carcinogens | Non-carcinogens | 0.6218 |
| Fish Toxicity | High FHMT | 0.9951 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
| Honey Bee Toxicity | High HBT | 0.7160 |
| Biodegradation | Not ready biodegradable | 0.9195 |
| Acute Oral Toxicity | III | 0.8475 |
| Carcinogenicity (Three-class) | Non-required | 0.5017 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9627 | LogS |
| Caco-2 Permeability | 2.1659 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0701 | LD50, mol/kg |
| Fish Toxicity | -0.3977 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9570 | pIGC50, ug/L |
From admetSAR