4,4'-bis[[4-morpholino-6-(p-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid (Predicted)
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Basic Info
| FADB-China ID | P1887 |
| Molecular Name | 4,4'-bis[[4-morpholino-6-(p-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) | 0.5451 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8927 |
| Similarity (based on MCS) | 0.2264 |
| 2D Structure | |
| SMILES | O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N6CCOCC6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N3CCOCC3)n2)cc1 |
| 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+ | 0.5840 |
| Human Intestinal Absorption | HIA+ | 0.6611 |
| Caco-2 Permeability | Caco2- | 0.5941 |
| P-glycoprotein Substrate | Non-substrate | 0.5526 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5555 |
| Non-inhibitor | 0.7992 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7400 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5430 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7370 |
| CYP450 2D6 Substrate | Non-substrate | 0.7994 |
| CYP450 3A4 Substrate | Non-substrate | 0.5965 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6659 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6480 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8608 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6549 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9091 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5173 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5117 |
| Inhibitor | 0.5927 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.7020 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7539 |
| Honey Bee Toxicity | Low HBT | 0.7731 |
| Biodegradation | Not ready biodegradable | 0.9467 |
| Acute Oral Toxicity | III | 0.5340 |
| Carcinogenicity (Three-class) | Non-required | 0.5555 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.3718 | LogS |
| Caco-2 Permeability | 0.3252 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.2506 | LD50, mol/kg |
| Fish Toxicity | 1.5500 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3622 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |