POLY(VINYL ACETATE/VINYL N-OCTADECYLCARBAMATE)
General Information
| Mainterm | POLY(VINYL ACETATE/VINYL N-OCTADECYLCARBAMATE) |
| CAS Reg.No.(or other ID) | 70892-21-6 |
| Regnum |
178.3860 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 172663 |
| IUPAC Name | ethenol;ethenyl acetate;1-isocyanatohexadecane;1-isocyanatooctadecane |
| InChI | InChI=1S/C19H37NO.C17H33NO.C4H6O2.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19;1-3-6-4(2)5;1-2-3/h2-18H2,1H3;2-16H2,1H3;3H,1H2,2H3;2-3H,1H2 |
| InChI Key | PKMCCORYSMIDGC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCN=C=O.CCCCCCCCCCCCCCCCN=C=O.CC(=O)OC=C.C=CO |
| Molecular Formula | C42H80N2O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 693.111 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 34 |
| Complexity | 519.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B / 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 A C A A A C A D h g A Y C C A I A B g C o A A C S H A A A C A A A A A A I A A A A A A A A E A I A g A A A A A A A A A A A A A E Q g 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 = = |
| Topological Polar Surface Area | 105.0 |
| Monoisotopic Mass | 692.607 |
| Exact Mass | 692.607 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 49 |
| 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+ | 0.9096 |
| Human Intestinal Absorption | HIA- | 0.6785 |
| Caco-2 Permeability | Caco2- | 0.5148 |
| P-glycoprotein Substrate | Substrate | 0.5598 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6819 |
| Inhibitor | 0.5810 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7787 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6663 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8216 |
| CYP450 2D6 Substrate | Non-substrate | 0.8210 |
| CYP450 3A4 Substrate | Non-substrate | 0.5929 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8039 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7928 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8849 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8016 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5549 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9484 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9557 |
| Non-inhibitor | 0.9136 | |
| AMES Toxicity | Non AMES toxic | 0.6936 |
| Carcinogens | Carcinogens | 0.5452 |
| Fish Toxicity | High FHMT | 0.9694 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9982 |
| Honey Bee Toxicity | Low HBT | 0.5076 |
| Biodegradation | Not ready biodegradable | 0.9349 |
| Acute Oral Toxicity | III | 0.7243 |
| Carcinogenicity (Three-class) | Non-required | 0.6375 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0294 | LogS |
| Caco-2 Permeability | 0.3631 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0747 | LD50, mol/kg |
| Fish Toxicity | 0.8650 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9651 | pIGC50, ug/L |
From admetSAR