Drug ID:   | NPD8956 |
Drug Name:   | Meparfynol |
Molecular Formula:   | C6H10O |
Canonical SMILES:   | CC(C#C)(CC)O |
Standard InCHI:   | InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3 |
Standard InCHIKey:   | QXLPXWSKPNOQLE-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.8261 | NPC106054 |
Intermediate Similarity | 0.7391 | NPC152773 |
Remote Similarity | 0.6429 | NPC190797 |
Remote Similarity | 0.6071 | NPC23071 |
Remote Similarity | 0.6071 | NPC256186 |
Remote Similarity | 0.6 | NPC328688 |
Remote Similarity | 0.5926 | NPC110344 |
Remote Similarity | 0.5926 | NPC88839 |
Remote Similarity | 0.5926 | NPC299484 |
Remote Similarity | 0.5806 | NPC52362 |
Remote Similarity | 0.5714 | NPC39977 |
Molecular Weight   | 98.07 |
ALogP   | 0.2225 |
MLogP   | 2.01 |
XLogP   | 0.763 |
HDA   | 1 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 20.23 |
RO5 Violation   | 0 |