POLY(BUTYL ACRYLATE-CO-N-METHYLOLACRYLAMIDE-CO-VINYL ACETATE)
General Information
| Mainterm | POLY(BUTYL ACRYLATE-CO-N-METHYLOLACRYLAMIDE-CO-VINYL ACETATE) |
| CAS Reg.No.(or other ID) | 26428-41-1 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168537 |
| IUPAC Name | butyl prop-2-enoate;ethenyl acetate;N-(hydroxymethyl)prop-2-enamide |
| InChI | InChI=1S/C7H12O2.C4H7NO2.C4H6O2/c1-3-5-6-9-7(8)4-2;1-2-4(7)5-3-6;1-3-6-4(2)5/h4H,2-3,5-6H2,1H3;2,6H,1,3H2,(H,5,7);3H,1H2,2H3 |
| InChI Key | SCVSRKJMYWARRV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)C=C.CC(=O)OC=C.C=CC(=O)NCO |
| Molecular Formula | C15H25NO6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 315.366 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Complexity | 243.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 h g A Y C C A L A B g C I A C H S G A C A C A A A A A A I A I A I A E E A F A A A I A A C A A A E E g A A I 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 | 102.0 |
| Monoisotopic Mass | 315.168 |
| Exact Mass | 315.168 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9771 |
| Human Intestinal Absorption | HIA+ | 0.5883 |
| Caco-2 Permeability | Caco2+ | 0.5081 |
| P-glycoprotein Substrate | Non-substrate | 0.5746 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8163 |
| Non-inhibitor | 0.9179 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9197 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6568 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8639 |
| CYP450 2D6 Substrate | Non-substrate | 0.8256 |
| CYP450 3A4 Substrate | Non-substrate | 0.6535 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7763 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7880 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8902 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7418 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5343 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9238 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9911 |
| Non-inhibitor | 0.9595 | |
| AMES Toxicity | Non AMES toxic | 0.7900 |
| Carcinogens | Non-carcinogens | 0.7096 |
| Fish Toxicity | High FHMT | 0.8988 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5662 |
| Honey Bee Toxicity | Low HBT | 0.5822 |
| Biodegradation | Ready biodegradable | 0.8153 |
| Acute Oral Toxicity | III | 0.6288 |
| Carcinogenicity (Three-class) | Non-required | 0.6468 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3736 | LogS |
| Caco-2 Permeability | 0.5921 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0518 | LD50, mol/kg |
| Fish Toxicity | 1.5116 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1129 | pIGC50, ug/L |
From admetSAR