Drug Information| Drug ID: | NPD1104 |
| Drug Name: | Probenecid |
| Molecular Formula: | C13H19NO4S |
| Canonical SMILES: | CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC |
| Standard InCHI: | "InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)" |
| Standard InCHIKey: | DBABZHXKTCFAPX-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | TTD; ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD1104Similarity 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 | NPC483363 |
| High Similarity | 1.0 | NPC611756 |
| Remote Similarity | 0.5294 | NPC253423 |
| Remote Similarity | 0.5278 | NPC25458 |
| Molecular Weight | 285.1 |
| ALogP | -1.6265 |
| MLogP | 2.23 |
| XLogP | 2.308 |
| HDA | 5 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| TPSA | 83.06 |
| RO5 Violation | 0 |