4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid (Predicted)
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Basic Info
| FADB-China ID | P1882 |
| Molecular Name | 4,4'-bis[[4-[(2-hydroxyethyl)amino]-6-(m-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid |
| Basis for prediction | Fluorescent Brightener 85 |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.7528 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 1.0000 |
| Similarity (based on MCS) | 0.8529 |
| 2D Structure | |
| SMILES | O=S(=O)(O)c1cccc(Nc2nc(NCCO)nc(Nc3ccc(C=Cc4ccc(Nc5nc(NCCO)nc(Nc6cccc(S(=O)(=O)O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)c1 |
| 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- | 0.5334 |
| Human Intestinal Absorption | HIA- | 0.8473 |
| Caco-2 Permeability | Caco2- | 0.6193 |
| P-glycoprotein Substrate | Non-substrate | 0.6015 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5858 |
| Non-inhibitor | 0.8870 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7950 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3576 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7100 |
| CYP450 2D6 Substrate | Non-substrate | 0.8102 |
| CYP450 3A4 Substrate | Non-substrate | 0.6391 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7575 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7356 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8429 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7135 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9126 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7791 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6537 |
| Non-inhibitor | 0.6870 | |
| AMES Toxicity | Non AMES toxic | 0.7237 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | Low FHMT | 0.6179 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6865 |
| Honey Bee Toxicity | Low HBT | 0.7449 |
| Biodegradation | Not ready biodegradable | 0.9493 |
| Acute Oral Toxicity | III | 0.5116 |
| Carcinogenicity (Three-class) | Non-required | 0.5904 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.2400 | LogS |
| Caco-2 Permeability | 0.0001 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0670 | LD50, mol/kg |
| Fish Toxicity | 1.5954 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2490 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |