Drug Information| Drug ID: | NPD336 |
| Drug Name: | |
| Molecular Formula: | C10H16N2O8 |
| Canonical SMILES: | [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-] |
| Standard InCHI: | InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4 |
| Standard InCHIKey: | KCXVZYZYPLLWCC-UHFFFAOYSA-J |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD336Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Intermediate Similarity | 0.7778 | NPC59650 |
| Remote Similarity | 0.6829 | NPC216443 |
| Remote Similarity | 0.619 | NPC1591 |
| Remote Similarity | 0.6042 | NPC195448 |
| Remote Similarity | 0.5952 | NPC134570 |
| Remote Similarity | 0.5778 | NPC274550 |
| Remote Similarity | 0.5682 | NPC69179 |
| Remote Similarity | 0.5625 | NPC198301 |
| TTD | DIB013112 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 288.06 |
| ALogP | -4.428 |
| MLogP | 1.46 |
| XLogP | -4.48 |
| HDA | 10 |
| HBD | 0 |
| Rotatable Bonds | 15 |
| TPSA | 167 |
| RO5 Violation | 1 |