Drug Information| Drug ID: | NPD9378 |
| Drug Name: | Enbucrilate |
| Molecular Formula: | C8H11NO2 |
| Canonical SMILES: | CCCCOC(=O)C(=C)C#N |
| Standard InCHI: | "InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3" |
| Standard InCHIKey: | JJJFUHOGVZWXNQ-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9378Similarity 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 | 0.5862 | NPC563535 |
| Remote Similarity | 0.5556 | NPC166804 |
| Remote Similarity | 0.5484 | NPC223675 |
| Remote Similarity | 0.5484 | NPC68577 |
| Remote Similarity | 0.5385 | NPC3693 |
| Remote Similarity | 0.5385 | NPC476549 |
| Remote Similarity | 0.5357 | NPC160924 |
| Remote Similarity | 0.5185 | NPC140229 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 153.08 |
| ALogP | -0.0576 |
| MLogP | 2.01 |
| XLogP | 1.524 |
| HDA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| TPSA | 50.09 |
| RO5 Violation | 0 |