POLY(BUTADIENE-CO-DIVINYLBENZENE-CO-METHYL METHACRYLATE-CO-STYRENE)
General Information
| Mainterm | POLY(BUTADIENE-CO-DIVINYLBENZENE-CO-METHYL METHACRYLATE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 9035-90-9 |
| Regnum |
175.105 176.180 178.3790 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165754 |
| IUPAC Name | 1,2-bis(ethenyl)benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene |
| InChI | InChI=1S/C10H10.C8H8.C5H8O2.C4H6/c1-3-9-7-5-6-8-10(9)4-2;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-3-4-2/h3-8H,1-2H2;2-7H,1H2;1H2,2-3H3;3-4H,1-2H2 |
| InChI Key | FTZSMXQNCMGYDH-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(=O)OC.C=CC=C.C=CC1=CC=CC=C1.C=CC1=CC=CC=C1C=C |
| Molecular Formula | C27H32O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 388.551 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 291.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M 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 g A A A A A A D A C A m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A A M g I J C K A M R C A I A A g g A A I q I 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 | 26.3 |
| Monoisotopic Mass | 388.24 |
| Exact Mass | 388.24 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| 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 | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8854 |
| Human Intestinal Absorption | HIA+ | 0.9910 |
| Caco-2 Permeability | Caco2+ | 0.8566 |
| P-glycoprotein Substrate | Non-substrate | 0.6376 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5924 |
| Non-inhibitor | 0.8768 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8102 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7848 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8298 |
| CYP450 2D6 Substrate | Non-substrate | 0.9051 |
| CYP450 3A4 Substrate | Non-substrate | 0.5612 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5565 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8143 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9062 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6064 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8079 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8408 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9432 |
| Non-inhibitor | 0.9293 | |
| AMES Toxicity | Non AMES toxic | 0.9259 |
| Carcinogens | Non-carcinogens | 0.6576 |
| Fish Toxicity | High FHMT | 0.9906 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9826 |
| Honey Bee Toxicity | High HBT | 0.8108 |
| Biodegradation | Ready biodegradable | 0.5188 |
| Acute Oral Toxicity | III | 0.6130 |
| Carcinogenicity (Three-class) | Non-required | 0.7131 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9073 | LogS |
| Caco-2 Permeability | 1.8743 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5852 | LD50, mol/kg |
| Fish Toxicity | 0.2935 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9273 | pIGC50, ug/L |
From admetSAR