Drug Information| Drug ID: | NPD9567 |
| Drug Name: | Benzocaine |
| Molecular Formula: | C9H11NO2 |
| Canonical SMILES: | CCOC(=O)c1ccc(cc1)N |
| Standard InCHI: | "InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" |
| Standard InCHIKey: | BLFLLBZGZJTVJG-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9567Similarity 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 | 0.6897 | NPC506640 |
| Remote Similarity | 0.6486 | NPC319645 |
| Remote Similarity | 0.6486 | NPC608436 |
| Remote Similarity | 0.6 | NPC249912 |
| Remote Similarity | 0.5806 | NPC56161 |
| Remote Similarity | 0.5625 | NPC317153 |
| Remote Similarity | 0.5294 | NPC27633 |
| Remote Similarity | 0.5294 | NPC504814 |
| Remote Similarity | 0.5294 | NPC531402 |
| Remote Similarity | 0.5294 | NPC602256 |
| Remote Similarity | 0.5294 | NPC602455 |
| Molecular Weight | 165.08 |
| ALogP | -0.4883 |
| MLogP | 2.12 |
| XLogP | 1.747 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| TPSA | 52.32 |
| RO5 Violation | 0 |