Drug Information| Drug ID: | NPD9443 |
| Drug Name: | |
| Molecular Formula: | C8H15NO4 |
| Canonical SMILES: | O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2 |
| Standard InCHI: | "InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1" |
| Standard InCHIKey: | JDVVGAQPNNXQDW-TVNFTVLESA-N |
| Max Developmental Stage: | Pre-clinical |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9443Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| High Similarity | 1.0 | NPC126664 |
| High Similarity | 1.0 | NPC34291 |
| High Similarity | 1.0 | NPC95509 |
| High Similarity | 1.0 | NPC604626 |
| High Similarity | 1.0 | NPC562597 |
| High Similarity | 1.0 | NPC607937 |
| Remote Similarity | 0.5758 | NPC481032 |
| Remote Similarity | 0.5294 | NPC233034 |
| Remote Similarity | 0.5294 | NPC267912 |
| Remote Similarity | 0.5294 | NPC481828 |
| Remote Similarity | 0.5294 | NPC514443 |
| Remote Similarity | 0.5294 | NPC608205 |