POLY(ACRYLAMIDE-CO-STYRENE)
General Information
| Mainterm | POLY(ACRYLAMIDE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 24981-13-3 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168235 |
| IUPAC Name | prop-2-enamide;styrene |
| InChI | InChI=1S/C8H8.C3H5NO/c1-2-8-6-4-3-5-7-8;1-2-3(4)5/h2-7H,1H2;2H,1H2,(H2,4,5) |
| InChI Key | KMNONFBDPKFXOA-UHFFFAOYSA-N |
| Canonical SMILES | C=CC1=CC=CC=C1.C=CC(=O)N |
| Molecular Formula | C11H13NO |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 175.231 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y I 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 H g A Q A A A A D A C B m A A w A I B A A A C I A i F S E A C C A A A g A A A I i A A A A M g I I C K A E R C A I A A g k A A I i 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 | 43.1 |
| Monoisotopic Mass | 175.1 |
| Exact Mass | 175.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9947 |
| Human Intestinal Absorption | HIA+ | 0.9939 |
| Caco-2 Permeability | Caco2+ | 0.9261 |
| P-glycoprotein Substrate | Non-substrate | 0.8695 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9693 |
| Non-inhibitor | 0.9927 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8903 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4145 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8609 |
| CYP450 2D6 Substrate | Non-substrate | 0.8848 |
| CYP450 3A4 Substrate | Non-substrate | 0.7422 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8408 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8203 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9122 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7647 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8533 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8848 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9893 |
| Non-inhibitor | 0.9826 | |
| AMES Toxicity | Non AMES toxic | 0.9055 |
| Carcinogens | Non-carcinogens | 0.7279 |
| Fish Toxicity | High FHMT | 0.7025 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7803 |
| Honey Bee Toxicity | Low HBT | 0.5972 |
| Biodegradation | Not ready biodegradable | 0.6209 |
| Acute Oral Toxicity | III | 0.8321 |
| Carcinogenicity (Three-class) | Non-required | 0.3895 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1665 | LogS |
| Caco-2 Permeability | 1.9103 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5377 | LD50, mol/kg |
| Fish Toxicity | 2.0152 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1538 | pIGC50, ug/L |
From admetSAR