Drug Information| Drug ID: | NPD371 |
| Drug Name: | Epomediol |
| Molecular Formula: | C10H18O3 |
| Canonical SMILES: | OC1CC2CC(C1(C)OC2(C)C)O |
| Standard InCHI: | "InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3" |
| Standard InCHIKey: | JSNQSLSBBZFGBM-UHFFFAOYSA-N |
| Max Developmental Stage: | Pre-clinical |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD371Similarity 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 | 0.6154 | NPC185116 |
| Remote Similarity | 0.6154 | NPC203583 |
| Remote Similarity | 0.6154 | NPC218074 |
| Remote Similarity | 0.6154 | NPC177294 |
| Remote Similarity | 0.6154 | NPC490666 |
| Remote Similarity | 0.6154 | NPC543899 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 186.13 |
| ALogP | -0.2217 |
| MLogP | 2.23 |
| XLogP | 0.535 |
| HDA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| TPSA | 49.69 |
| RO5 Violation | 0 |