2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol (Predicted)
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Basic Info
| FADB-China ID | P2251 |
| Molecular Name | 2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol |
| Basis for prediction | Sucrose |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.7543 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9633 |
| Similarity (based on MCS) | 0.6875 |
| 2D Structure | |
| SMILES | CCCCCCCC(O)CC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O |
| 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- | 0.5113 |
| Human Intestinal Absorption | HIA- | 0.5411 |
| Caco-2 Permeability | Caco2- | 0.7857 |
| P-glycoprotein Substrate | Substrate | 0.7133 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7020 |
| Non-inhibitor | 0.8882 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8500 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6856 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8490 |
| CYP450 2D6 Substrate | Non-substrate | 0.8185 |
| CYP450 3A4 Substrate | Non-substrate | 0.5297 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8928 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8931 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9357 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8575 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8944 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9496 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9427 |
| Non-inhibitor | 0.5244 | |
| AMES Toxicity | Non AMES toxic | 0.9264 |
| Carcinogens | Non-carcinogens | 0.9557 |
| Fish Toxicity | High FHMT | 0.6541 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9890 |
| Honey Bee Toxicity | High HBT | 0.6780 |
| Biodegradation | Not ready biodegradable | 0.6965 |
| Acute Oral Toxicity | III | 0.5025 |
| Carcinogenicity (Three-class) | Non-required | 0.6767 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.4879 | LogS |
| Caco-2 Permeability | -0.4133 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1727 | LD50, mol/kg |
| Fish Toxicity | 2.4898 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6394 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | DrugBank |
| PubChem Link | URL Link |