Formaldehyde; 1,3,5-Triazine-2,4,6-Triamine; Urea (Predicted)
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Basic Info
| FADB-China ID | P2248 |
| Molecular Name | Formaldehyde; 1,3,5-Triazine-2,4,6-Triamine; Urea |
| Basis for prediction | Melamine |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.8358 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8727 |
| Similarity (based on MCS) | 0.6000 |
| 2D Structure | |
| SMILES | C=O.NC(N)=O.Nc1nc(N)nc(N)n1 |
| CFM-ID 3.0 (Copy SMILES to the website's input box) | URL Link |
| Update Date | Jul 30, 2019 14:16 |
ADMET
| 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 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.0107 | LogS |
| Caco-2 Permeability | 0.9061 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.6915 | LD50, mol/kg |
| Fish Toxicity | 2.6341 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4729 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |