Drug Information| Drug ID: | NPD316 |
| Drug Name: | Etilefrine |
| Molecular Formula: | C10H15NO2 |
| Canonical SMILES: | CCNCC(c1cccc(c1)O)O |
| Standard InCHI: | "InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3" |
| Standard InCHIKey: | SQVIAVUSQAWMKL-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD316Similarity 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 |
|---|---|---|
| Intermediate Similarity | 0.7647 | NPC137096 |
| Intermediate Similarity | 0.7647 | NPC612014 |
| Remote Similarity | 0.5128 | NPC323775 |
| Remote Similarity | 0.5128 | NPC236347 |
| Remote Similarity | 0.5128 | NPC599888 |
| Remote Similarity | 0.5128 | NPC611709 |
| Remote Similarity | 0.5122 | NPC483291 |
| Remote Similarity | 0.5122 | NPC611998 |
| Molecular Weight | 181.11 |
| ALogP | -1.0271 |
| MLogP | 2.23 |
| XLogP | 0.887 |
| HDA | 2 |
| HBD | 3 |
| Rotatable Bonds | 7 |
| TPSA | 52.49 |
| RO5 Violation | 0 |