POLY(BUTADIENE-CO-METHYLACRYLIC ACID-CO-STYRENE)
General Information
| Mainterm | POLY(BUTADIENE-CO-METHYLACRYLIC ACID-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 9010-93-9 |
| Regnum |
175.105 176.170 176.180 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165731 |
| IUPAC Name | buta-1,3-diene;2-methylprop-2-enoic acid;styrene |
| InChI | InChI=1S/C8H8.C4H6O2.C4H6/c1-2-8-6-4-3-5-7-8;1-3(2)4(5)6;1-3-4-2/h2-7H,1H2;1H2,2H3,(H,5,6);3-4H,1-2H2 |
| InChI Key | LKAVYBZHOYOUSX-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(=O)O.C=CC=C.C=CC1=CC=CC=C1 |
| Molecular Formula | C16H20O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 244.334 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 173.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 A A A A A A A A A A A B A A A A G g A A C A A A D A C A m A A y C I A A A g 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 E R C A Y A A g g A A I m I c A g A 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 | 37.3 |
| Monoisotopic Mass | 244.146 |
| Exact Mass | 244.146 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8076 |
| Human Intestinal Absorption | HIA+ | 0.9897 |
| Caco-2 Permeability | Caco2+ | 0.8406 |
| P-glycoprotein Substrate | Non-substrate | 0.7101 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9353 |
| Non-inhibitor | 0.9910 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8918 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5364 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8038 |
| CYP450 2D6 Substrate | Non-substrate | 0.9464 |
| CYP450 3A4 Substrate | Non-substrate | 0.7252 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9428 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9235 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9471 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9250 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8664 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9215 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9338 |
| Non-inhibitor | 0.9829 | |
| AMES Toxicity | Non AMES toxic | 0.9596 |
| Carcinogens | Non-carcinogens | 0.5755 |
| Fish Toxicity | High FHMT | 0.9518 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8958 |
| Honey Bee Toxicity | High HBT | 0.8024 |
| Biodegradation | Ready biodegradable | 0.8434 |
| Acute Oral Toxicity | III | 0.8619 |
| Carcinogenicity (Three-class) | Non-required | 0.7609 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5523 | LogS |
| Caco-2 Permeability | 1.7771 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0042 | LD50, mol/kg |
| Fish Toxicity | 1.3172 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1974 | pIGC50, ug/L |
From admetSAR