POLY(FORMALDEHYDE-CO-MELAMINE-CO-UREA)
General Information
| Mainterm | POLY(FORMALDEHYDE-CO-MELAMINE-CO-UREA) |
| CAS Reg.No.(or other ID) | 25036-13-9 |
| Regnum |
177.2260 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168250 |
| IUPAC Name | formaldehyde;1,3,5-triazine-2,4,6-triamine;urea |
| InChI | InChI=1S/C3H6N6.CH4N2O.CH2O/c4-1-7-2(5)9-3(6)8-1;2-1(3)4;1-2/h(H6,4,5,6,7,8,9);(H4,2,3,4);1H2 |
| InChI Key | HANVTCGOAROXMV-UHFFFAOYSA-N |
| Canonical SMILES | C=O.C1(=NC(=NC(=N1)N)N)N.C(=O)(N)N |
| Molecular Formula | C5H12N8O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.205 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 0 |
| Complexity | 94.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j 8 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 s A A A A A A A A A A A B g A A A F g A Q A A A A A A A A A A I B E A Z I E A A o A A A A t A A A A A k A A I A B A A A A A A C A C A A A A A A A A A A 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 A A A A A A = = |
| Topological Polar Surface Area | 203.0 |
| Monoisotopic Mass | 216.108 |
| Exact Mass | 216.108 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9595 |
| Human Intestinal Absorption | HIA+ | 0.8336 |
| Caco-2 Permeability | Caco2- | 0.6151 |
| P-glycoprotein Substrate | Non-substrate | 0.8043 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9330 |
| Non-inhibitor | 0.9802 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8983 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4811 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8614 |
| CYP450 2D6 Substrate | Non-substrate | 0.8350 |
| CYP450 3A4 Substrate | Non-substrate | 0.8040 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8144 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9613 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9767 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9568 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9368 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9892 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9727 |
| Non-inhibitor | 0.9394 | |
| AMES Toxicity | Non AMES toxic | 0.7709 |
| Carcinogens | Non-carcinogens | 0.9261 |
| Fish Toxicity | Low FHMT | 0.9553 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6208 |
| Honey Bee Toxicity | Low HBT | 0.8667 |
| Biodegradation | Not ready biodegradable | 0.9358 |
| Acute Oral Toxicity | III | 0.6528 |
| Carcinogenicity (Three-class) | Non-required | 0.6000 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0107 | LogS |
| Caco-2 Permeability | 0.9061 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6915 | LD50, mol/kg |
| Fish Toxicity | 2.6341 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4729 | pIGC50, ug/L |
From admetSAR