UNII-CW25IKJ202 (Predicted)
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | P2632 |
| Molecular Name | UNII-CW25IKJ202 |
| Basis for prediction | Streptomycin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6180 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9939 |
| Similarity (based on MCS) | 0.4211 |
| 2D Structure | |
| SMILES | CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O.CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O |
| 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- | 0.9368 |
| Human Intestinal Absorption | HIA- | 0.9754 |
| Caco-2 Permeability | Caco2- | 0.6263 |
| P-glycoprotein Substrate | Non-substrate | 0.5953 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6079 |
| Non-inhibitor | 0.9636 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8368 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5337 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7111 |
| CYP450 2D6 Substrate | Non-substrate | 0.8075 |
| CYP450 3A4 Substrate | Non-substrate | 0.5220 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7642 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7640 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8677 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7377 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7326 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9158 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9403 |
| Non-inhibitor | 0.6928 | |
| AMES Toxicity | Non AMES toxic | 0.5226 |
| Carcinogens | Non-carcinogens | 0.6813 |
| Fish Toxicity | Low FHMT | 0.5194 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8472 |
| Honey Bee Toxicity | Low HBT | 0.5712 |
| Biodegradation | Not ready biodegradable | 0.9904 |
| Acute Oral Toxicity | III | 0.5594 |
| Carcinogenicity (Three-class) | Non-required | 0.5559 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.7888 | LogS |
| Caco-2 Permeability | -0.4971 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4827 | LD50, mol/kg |
| Fish Toxicity | 1.4639 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3461 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |