Drug ID:   | NPD312 |
Drug Name:   | |
Molecular Formula:   | C10H15NO |
Canonical SMILES:   | C#CCOC1CN2CCC1CC2 |
Standard InCHI:   | InChI=1S/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2 |
Standard InCHIKey:   | XVFJONKUSLSKSW-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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 |
---|---|---|
Remote Similarity | 0.5844 | NPC90839 |
Remote Similarity | 0.5833 | NPC255050 |
Remote Similarity | 0.5833 | NPC127553 |
Remote Similarity | 0.5696 | NPC149908 |
Remote Similarity | 0.5696 | NPC288415 |
Remote Similarity | 0.5696 | NPC31313 |
Remote Similarity | 0.5696 | NPC45906 |
Remote Similarity | 0.5672 | NPC112398 |
Remote Similarity | 0.5625 | NPC93630 |
Molecular Weight   | 165.12 |
ALogP   | -0.2621 |
MLogP   | 2.34 |
XLogP   | 0.706 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 2 |
TPSA   | 12.47 |
RO5 Violation   | 0 |