POLY(ACRYLAMIDE-CO-ETHYL ACRYLATE-CO-METHYL METHACRYLATE-CO-N-METHYLOLACRYLAMIDE)
General Information
| Mainterm | POLY(ACRYLAMIDE-CO-ETHYL ACRYLATE-CO-METHYL METHACRYLATE-CO-N-METHYLOLACRYLAMIDE) |
| CAS Reg.No.(or other ID) | 30394-81-1 |
| Regnum |
175.105 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169154 |
| IUPAC Name | N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate;prop-2-enamide |
| InChI | InChI=1S/2C5H8O2.C4H7NO2.C3H5NO/c1-4(2)5(6)7-3;1-3-4(2)5(6)7;1-2-4(7)5-3-6;1-2-3(4)5/h1H2,2-3H3;2-3H2,1H3,(H,6,7);2,6H,1,3H2,(H,5,7);2H,1H2,(H2,4,5) |
| InChI Key | AFQQQYDNZGWFJL-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=C)C(=O)O.CC(=C)C(=O)OC.C=CC(=O)N.C=CC(=O)NCO |
| Molecular Formula | C17H28N2O7 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 372.418 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Complexity | 326.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 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 D A C B g A Y C C A L A B g C I A i H S G A C A A A A g A A A I A I E I A E k A F B A A I Q A A Q A A E E g A A M 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 | 156.0 |
| Monoisotopic Mass | 372.19 |
| Exact Mass | 372.19 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| 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 | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7656 |
| Human Intestinal Absorption | HIA- | 0.5860 |
| Caco-2 Permeability | Caco2- | 0.5884 |
| P-glycoprotein Substrate | Non-substrate | 0.5928 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8228 |
| Non-inhibitor | 0.8632 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9447 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6417 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9285 |
| CYP450 2D6 Substrate | Non-substrate | 0.8367 |
| CYP450 3A4 Substrate | Non-substrate | 0.6132 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8239 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8275 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8664 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7653 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5636 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9620 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9979 |
| Non-inhibitor | 0.9610 | |
| AMES Toxicity | Non AMES toxic | 0.6043 |
| Carcinogens | Non-carcinogens | 0.6763 |
| Fish Toxicity | Low FHMT | 0.6132 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6834 |
| Honey Bee Toxicity | High HBT | 0.5352 |
| Biodegradation | Ready biodegradable | 0.7185 |
| Acute Oral Toxicity | III | 0.5055 |
| Carcinogenicity (Three-class) | Non-required | 0.6035 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1165 | LogS |
| Caco-2 Permeability | 0.4240 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3971 | LD50, mol/kg |
| Fish Toxicity | 1.9835 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4574 | pIGC50, ug/L |
From admetSAR