4,4'-bis[[6-anilino-4-[(2-hydroxyethyl)methylamino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid (Predicted)
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Basic Info
| FADB-China ID | P1881 |
| Molecular Name | 4,4'-bis[[6-anilino-4-[(2-hydroxyethyl)methylamino]-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) | 0.7470 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9580 |
| Similarity (based on MCS) | 0.9355 |
| 2D Structure | |
| SMILES | CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)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- | 0.5272 |
| Human Intestinal Absorption | HIA- | 0.6109 |
| Caco-2 Permeability | Caco2- | 0.6186 |
| P-glycoprotein Substrate | Substrate | 0.6127 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5299 |
| Non-inhibitor | 0.8147 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7596 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4030 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6705 |
| CYP450 2D6 Substrate | Non-substrate | 0.8066 |
| CYP450 3A4 Substrate | Non-substrate | 0.5338 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7259 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7035 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8575 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7193 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8606 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7854 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6516 |
| Non-inhibitor | 0.5690 | |
| AMES Toxicity | Non AMES toxic | 0.6919 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | Low FHMT | 0.6616 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7760 |
| Honey Bee Toxicity | Low HBT | 0.7475 |
| Biodegradation | Not ready biodegradable | 0.9856 |
| Acute Oral Toxicity | III | 0.5265 |
| Carcinogenicity (Three-class) | Non-required | 0.5520 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.2996 | LogS |
| Caco-2 Permeability | 0.2469 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1235 | LD50, mol/kg |
| Fish Toxicity | 1.5194 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3594 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |