POLY(ACRYLAMIDE-CO-ACRYLIC ACID-CO-N-((DIMETHYLAMINO)METHYL)ACRYLAMIDE)
General Information
| Mainterm | POLY(ACRYLAMIDE-CO-ACRYLIC ACID-CO-N-((DIMETHYLAMINO)METHYL)ACRYLAMIDE) |
| CAS Reg.No.(or other ID) | 31132-30-6 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169263 |
| IUPAC Name | N-[(dimethylamino)methyl]prop-2-enamide;prop-2-enamide;prop-2-enoic acid |
| InChI | InChI=1S/C6H12N2O.C3H5NO.C3H4O2/c1-4-6(9)7-5-8(2)3;2*1-2-3(4)5/h4H,1,5H2,2-3H3,(H,7,9);2H,1H2,(H2,4,5);2H,1H2,(H,4,5) |
| InChI Key | ZJCLPNGZKMZRMW-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)CNC(=O)C=C.C=CC(=O)N.C=CC(=O)O |
| Molecular Formula | C12H21N3O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 271.317 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Complexity | 224.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z 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 A A A A A A A A A A A A A H g A Q C A A A C A C B g A Q D C A P A A g C I A C H S G A C A A A A A A A A I A I A I A E C A B A A A A A A A A A A I E w I A E 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 | 113.0 |
| Monoisotopic Mass | 271.153 |
| Exact Mass | 271.153 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.8471 |
| Human Intestinal Absorption | HIA- | 0.5000 |
| Caco-2 Permeability | Caco2- | 0.5328 |
| P-glycoprotein Substrate | Non-substrate | 0.6684 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9090 |
| Non-inhibitor | 0.8868 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9456 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4663 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8698 |
| CYP450 2D6 Substrate | Non-substrate | 0.8186 |
| CYP450 3A4 Substrate | Non-substrate | 0.6293 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9152 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9020 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9274 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8527 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8419 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9963 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9943 |
| Non-inhibitor | 0.9618 | |
| AMES Toxicity | Non AMES toxic | 0.6089 |
| Carcinogens | Non-carcinogens | 0.5519 |
| Fish Toxicity | High FHMT | 0.6073 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9473 |
| Honey Bee Toxicity | Low HBT | 0.7381 |
| Biodegradation | Ready biodegradable | 0.6043 |
| Acute Oral Toxicity | III | 0.5281 |
| Carcinogenicity (Three-class) | Non-required | 0.5973 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0031 | LogS |
| Caco-2 Permeability | 0.5908 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3107 | LD50, mol/kg |
| Fish Toxicity | 1.7990 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4176 | pIGC50, ug/L |
From admetSAR