POLY(ACRYLAMIDE-CO-N,N'-METHYLENEBISACRYLAMIDE)
General Information
| Mainterm | POLY(ACRYLAMIDE-CO-N,N'-METHYLENEBISACRYLAMIDE) |
| CAS Reg.No.(or other ID) | 25034-58-6 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168241 |
| IUPAC Name | prop-2-enamide;N-[(prop-2-enoylamino)methyl]prop-2-enamide |
| InChI | InChI=1S/C7H10N2O2.C3H5NO/c1-3-6(10)8-5-9-7(11)4-2;1-2-3(4)5/h3-4H,1-2,5H2,(H,8,10)(H,9,11);2H,1H2,(H2,4,5) |
| InChI Key | OCQZXMCGTAWGEQ-UHFFFAOYSA-N |
| Canonical SMILES | C=CC(=O)N.C=CC(=O)NCNC(=O)C=C |
| Molecular Formula | C10H15N3O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 225.248 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 225.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 A A A A A A A A A A A A A A A A A H g A Q A A A A C A C B g A Q B A A L A A A C I A C F S E A C A A A A A A A A I A I A I A E C A A A A A A A A A A A A I E w I A A 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 A A A A A A A A A A = = |
| Topological Polar Surface Area | 101.0 |
| Monoisotopic Mass | 225.111 |
| Exact Mass | 225.111 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9832 |
| Human Intestinal Absorption | HIA+ | 0.8288 |
| Caco-2 Permeability | Caco2- | 0.6125 |
| P-glycoprotein Substrate | Non-substrate | 0.7960 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8681 |
| Non-inhibitor | 0.9008 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9037 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5507 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8671 |
| CYP450 2D6 Substrate | Non-substrate | 0.8109 |
| CYP450 3A4 Substrate | Non-substrate | 0.7969 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9098 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8374 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9588 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8414 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7961 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9746 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9901 |
| Non-inhibitor | 0.9775 | |
| AMES Toxicity | AMES toxic | 0.8555 |
| Carcinogens | Non-carcinogens | 0.6365 |
| Fish Toxicity | Low FHMT | 0.6894 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7949 |
| Honey Bee Toxicity | Low HBT | 0.7031 |
| Biodegradation | Ready biodegradable | 0.6653 |
| Acute Oral Toxicity | II | 0.6219 |
| Carcinogenicity (Three-class) | Non-required | 0.5915 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0023 | LogS |
| Caco-2 Permeability | 0.4915 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4402 | LD50, mol/kg |
| Fish Toxicity | 2.0207 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2715 | pIGC50, ug/L |
From admetSAR