Drug ID:   | NPD9647 |
Drug Name:   | Piperidione |
Molecular Formula:   | C9H15NO2 |
Canonical SMILES:   | CCC1(CC)C(=O)CCN=C1O |
Standard InCHI:   | InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12) |
Standard InCHIKey:   | RGEVWUKXWFOAID-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 |
---|---|---|
Remote Similarity | 0.6271 | NPC87359 |
Remote Similarity | 0.6271 | NPC180402 |
Remote Similarity | 0.6226 | NPC150560 |
Remote Similarity | 0.6167 | NPC21142 |
Remote Similarity | 0.6104 | NPC200085 |
Remote Similarity | 0.6104 | NPC314858 |
Remote Similarity | 0.6104 | NPC51695 |
Remote Similarity | 0.6104 | NPC253703 |
Remote Similarity | 0.5968 | NPC322946 |
Remote Similarity | 0.5873 | NPC137327 |
Remote Similarity | 0.5735 | NPC327170 |
Remote Similarity | 0.5735 | NPC329564 |
Remote Similarity | 0.5714 | NPC471131 |
Remote Similarity | 0.5658 | NPC209156 |
Remote Similarity | 0.5658 | NPC266888 |
Remote Similarity | 0.5658 | NPC161774 |
Remote Similarity | 0.5658 | NPC256312 |
Remote Similarity | 0.56 | NPC214532 |
Remote Similarity | 0.56 | NPC76297 |
Remote Similarity | 0.56 | NPC196007 |
Molecular Weight   | 169.11 |
ALogP   | -0.2792 |
MLogP   | 2.12 |
XLogP   | 1.276 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 49.66 |
RO5 Violation   | 0 |