Poly(N-vinylformamide)
General Information
| Mainterm | Poly(N-vinylformamide) |
| CAS Reg.No.(or other ID) | 68479-75-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 172164 |
| IUPAC Name | 3-[2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol;1,3-diisocyanato-2-methylbenzene;2,4-diisocyanato-1-methylcyclohexane |
| InChI | InChI=1S/C12H26O6.C9H12N2O2.C9H6N2O2/c13-4-1-7-16-10-12(18-9-3-6-15)11-17-8-2-5-14;1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-7-8(10-5-12)3-2-4-9(7)11-6-13/h12-15H,1-11H2;7-9H,2-4H2,1H3;2-4H,1H3 |
| InChI Key | QQEZLTZVCCLOHL-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(CC1N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O.C(CO)COCC(COCCCO)OCCCO |
| Molecular Formula | C30H44N4O10 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 620.7 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 18 |
| Complexity | 647.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 7 v 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 w Y A A A A A A A A A A B A A A A H g A A C A A A D T z h m A Y y w I I A B g C o A i R C V A C C A A A g A g A I i A A A Z I g J M C K A 0 d G C Y A B h g A A K y A c Q g A A O A A A A A A Q C A A A Q A A A A C A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 206.0 |
| Monoisotopic Mass | 620.306 |
| Exact Mass | 620.306 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.7957 |
| Human Intestinal Absorption | HIA+ | 0.8927 |
| Caco-2 Permeability | Caco2- | 0.6091 |
| P-glycoprotein Substrate | Substrate | 0.7110 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6830 |
| Inhibitor | 0.7202 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6707 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8042 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7478 |
| CYP450 2D6 Substrate | Non-substrate | 0.8054 |
| CYP450 3A4 Substrate | Substrate | 0.5134 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7129 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8172 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8799 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7832 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6448 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9147 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9773 |
| Inhibitor | 0.5604 | |
| AMES Toxicity | Non AMES toxic | 0.6456 |
| Carcinogens | Non-carcinogens | 0.7681 |
| Fish Toxicity | High FHMT | 0.9420 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9962 |
| Honey Bee Toxicity | Low HBT | 0.8613 |
| Biodegradation | Not ready biodegradable | 0.9808 |
| Acute Oral Toxicity | III | 0.6469 |
| Carcinogenicity (Three-class) | Non-required | 0.6686 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3822 | LogS |
| Caco-2 Permeability | 0.9121 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1662 | LD50, mol/kg |
| Fish Toxicity | 1.2160 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8232 | pIGC50, ug/L |
From admetSAR