MELAMINE-FORMALDEHYDE
General Information
| Mainterm | MELAMINE-FORMALDEHYDE |
| CAS Reg.No.(or other ID) | 13236-84-5 |
| Regnum |
175.105 175.300 175.320 176.180 177.1200 177.2470 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 25796 |
| IUPAC Name | N-(4,6-diamino-1,3,5-triazin-2-yl)formamide |
| InChI | InChI=1S/C4H6N6O/c5-2-8-3(6)10-4(9-2)7-1-11/h1H,(H5,5,6,7,8,9,10,11) |
| InChI Key | BPISYIZLDVUTAP-UHFFFAOYSA-N |
| Canonical SMILES | C(=O)NC1=NC(=NC(=N1)N)N |
| Molecular Formula | C4H6N6O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.133 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Complexity | 131.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 Y B E A b I E A A o A A A A t A A A A A k A A I A B A I A I A A C A C A A A A A A A A A A I A Q 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 | 120.0 |
| Monoisotopic Mass | 154.06 |
| Exact Mass | 154.06 |
| XLogP3 | None |
| XLogP3-AA | -1.2 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9440 |
| Human Intestinal Absorption | HIA+ | 0.9564 |
| Caco-2 Permeability | Caco2- | 0.5060 |
| P-glycoprotein Substrate | Non-substrate | 0.8392 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9592 |
| Non-inhibitor | 0.9709 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8891 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5352 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8799 |
| CYP450 2D6 Substrate | Non-substrate | 0.8684 |
| CYP450 3A4 Substrate | Non-substrate | 0.7938 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6298 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9732 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9893 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9631 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9790 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9652 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9676 |
| Non-inhibitor | 0.9178 | |
| AMES Toxicity | Non AMES toxic | 0.7311 |
| Carcinogens | Non-carcinogens | 0.9339 |
| Fish Toxicity | Low FHMT | 0.9750 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8837 |
| Honey Bee Toxicity | Low HBT | 0.8416 |
| Biodegradation | Not ready biodegradable | 0.9560 |
| Acute Oral Toxicity | III | 0.7588 |
| Carcinogenicity (Three-class) | Non-required | 0.5382 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4272 | LogS |
| Caco-2 Permeability | 1.2221 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5418 | LD50, mol/kg |
| Fish Toxicity | 2.8558 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6277 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | N-arylamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-arylamides |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,4-diamine-s-triazine - N-arylamide - Amino-1,3,5-triazine - Aminotriazine - N-aliphatic s-triazine - 1,3,5-triazine - Triazine - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Primary amine - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. |
From ClassyFire