Drug Information| Drug ID: | NPD181 |
| Drug Name: | |
| Molecular Formula: | C10H11NO3 |
| Canonical SMILES: | OC(=O)Cc1ccc(cc1)N=C(O)C |
| Standard InCHI: | "InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)" |
| Standard InCHIKey: | MROJXXOCABQVEF-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 2 |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD181Similarity 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 |
|---|---|---|
| Remote Similarity | 0.5429 | NPC234639 |
| Remote Similarity | 0.5152 | NPC285773 |
| Remote Similarity | 0.5152 | NPC603462 |
| Remote Similarity | 0.5135 | NPC205946 |