POLY(BUTADIENE-CO-ITACONIC ACID-CO-STYRENE)
General Information
| Mainterm | POLY(BUTADIENE-CO-ITACONIC ACID-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 30174-67-5 |
| Regnum |
175.105 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169127 |
| IUPAC Name | buta-1,3-diene;2-methylidenebutanedioic acid;styrene |
| InChI | InChI=1S/C8H8.C5H6O4.C4H6/c1-2-8-6-4-3-5-7-8;1-3(5(8)9)2-4(6)7;1-3-4-2/h2-7H,1H2;1-2H2,(H,6,7)(H,8,9);3-4H,1-2H2 |
| InChI Key | KMSWLOZDZYOVCM-UHFFFAOYSA-N |
| Canonical SMILES | C=CC=C.C=CC1=CC=CC=C1.C=C(CC(=O)O)C(=O)O |
| Molecular Formula | C17H20O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 288.343 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 248.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 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 w 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 D K A E R C A Y A A k w A A I m I d D 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 | 74.6 |
| Monoisotopic Mass | 288.136 |
| Exact Mass | 288.136 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.6214 |
| Human Intestinal Absorption | HIA+ | 0.8305 |
| Caco-2 Permeability | Caco2+ | 0.5331 |
| P-glycoprotein Substrate | Non-substrate | 0.5895 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9198 |
| Non-inhibitor | 0.9907 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9263 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8174 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8883 |
| CYP450 2D6 Substrate | Non-substrate | 0.9216 |
| CYP450 3A4 Substrate | Non-substrate | 0.7358 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9486 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9462 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9298 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9563 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8847 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9654 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9466 |
| Non-inhibitor | 0.9750 | |
| AMES Toxicity | Non AMES toxic | 0.9312 |
| Carcinogens | Non-carcinogens | 0.8118 |
| Fish Toxicity | High FHMT | 0.9841 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7835 |
| Honey Bee Toxicity | High HBT | 0.6963 |
| Biodegradation | Ready biodegradable | 0.8619 |
| Acute Oral Toxicity | III | 0.7253 |
| Carcinogenicity (Three-class) | Non-required | 0.7448 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0728 | LogS |
| Caco-2 Permeability | 0.6738 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1959 | LD50, mol/kg |
| Fish Toxicity | 0.7895 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2467 | pIGC50, ug/L |
From admetSAR