Drug ID:   | NPD9013 |
Drug Name:   | |
Molecular Formula:   | C6H13N |
Canonical SMILES:   | NC1CCCCC1 |
Standard InCHI:   | InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 |
Standard InCHIKey:   | PAFZNILMFXTMIY-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 |
---|---|---|
High Similarity | 1.0 | NPC8576 |
Intermediate Similarity | 0.8077 | NPC125872 |
Intermediate Similarity | 0.7692 | NPC306277 |
Intermediate Similarity | 0.7576 | NPC251559 |
Intermediate Similarity | 0.7 | NPC313882 |
Remote Similarity | 0.6923 | NPC309330 |
Remote Similarity | 0.6923 | NPC28081 |
Remote Similarity | 0.6923 | NPC27869 |
Remote Similarity | 0.6774 | NPC51659 |
Remote Similarity | 0.6562 | NPC21157 |
Remote Similarity | 0.6486 | NPC167301 |
Remote Similarity | 0.6429 | NPC318947 |
Remote Similarity | 0.6207 | NPC83032 |
Remote Similarity | 0.6 | NPC324539 |
Remote Similarity | 0.5926 | NPC309715 |
Remote Similarity | 0.5882 | NPC320889 |
Remote Similarity | 0.5676 | NPC203203 |
Remote Similarity | 0.5676 | NPC74599 |
Molecular Weight   | 99.10 |
ALogP   | -2.2403 |
MLogP   | 2.01 |
XLogP   | 1.262 |
HDA   | 1 |
HBD   | 1 |
Rotatable Bonds   | 1 |
TPSA   | 26.02 |
RO5 Violation   | 0 |