POLY(FORMALDEHYDE-CO-MELAMINE), ISOBUTYLATED
General Information
| Mainterm | POLY(FORMALDEHYDE-CO-MELAMINE), ISOBUTYLATED |
| CAS Reg.No.(or other ID) | 68002-21-1 |
| Regnum |
175.105 175.300 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 93374 |
| IUPAC Name | formaldehyde;1,3,5-triazine-2,4,6-triamine |
| InChI | InChI=1S/C3H6N6.CH2O/c4-1-7-2(5)9-3(6)8-1;1-2/h(H6,4,5,6,7,8,9);1H2 |
| InChI Key | IVJISJACKSSFGE-UHFFFAOYSA-N |
| Canonical SMILES | C=O.C1(=NC(=NC(=N1)N)N)N |
| Molecular Formula | C4H8N6O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.149 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 0 |
| Complexity | 65.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j 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 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 p 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 | 134.0 |
| Monoisotopic Mass | 156.076 |
| Exact Mass | 156.076 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9052 |
| Human Intestinal Absorption | HIA+ | 0.9388 |
| Caco-2 Permeability | Caco2+ | 0.6090 |
| P-glycoprotein Substrate | Non-substrate | 0.7765 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9549 |
| Non-inhibitor | 0.9632 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8534 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4406 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9107 |
| CYP450 2D6 Substrate | Non-substrate | 0.8604 |
| CYP450 3A4 Substrate | Non-substrate | 0.8258 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7951 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9767 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9858 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9541 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9269 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9635 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9450 |
| Non-inhibitor | 0.9426 | |
| AMES Toxicity | Non AMES toxic | 0.8321 |
| Carcinogens | Non-carcinogens | 0.9147 |
| Fish Toxicity | Low FHMT | 0.8691 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5087 |
| Honey Bee Toxicity | Low HBT | 0.8146 |
| Biodegradation | Not ready biodegradable | 0.9409 |
| Acute Oral Toxicity | III | 0.7696 |
| Carcinogenicity (Three-class) | Non-required | 0.5805 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3511 | LogS |
| Caco-2 Permeability | 1.2743 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7980 | LD50, mol/kg |
| Fish Toxicity | 2.5057 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4492 | pIGC50, ug/L |
From admetSAR