Drug Information| Drug ID: | NPD1607 |
| Drug Name: | Mexenone |
| Molecular Formula: | C15H14O3 |
| Canonical SMILES: | COc1ccc(c(c1)O)C(=O)c1ccc(cc1)C |
| Standard InCHI: | "InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3" |
| Standard InCHIKey: | MJVGBKJNTFCUJM-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD1607Similarity 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 | 0.7778 | NPC551469 |
| Intermediate Similarity | 0.7778 | NPC599885 |
| Remote Similarity | 0.5405 | NPC78662 |
| Remote Similarity | 0.5366 | NPC138050 |
| Remote Similarity | 0.5263 | NPC186098 |
| Remote Similarity | 0.5263 | NPC534325 |
| Remote Similarity | 0.5263 | NPC607977 |
| Remote Similarity | 0.5238 | NPC131937 |
| Remote Similarity | 0.5227 | NPC183655 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 242.09 |
| ALogP | -0.1339 |
| MLogP | 2.78 |
| XLogP | 4.389 |
| HDA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| TPSA | 46.53 |
| RO5 Violation | 0 |