Drug ID:   | NPD9679 |
Drug Name:   | |
Molecular Formula:   | C9H21O2PS |
Canonical SMILES:   | CCCCOP(=O)(SCCCC)C |
Standard InCHI:   | InChI=1S/C9H21O2PS/c1-4-6-8-11-12(3,10)13-9-7-5-2/h4-9H2,1-3H3 |
Standard InCHIKey:   | OLNWHPYZGKSVEV-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 |
---|---|---|
Intermediate Similarity | 0.7742 | NPC120097 |
Intermediate Similarity | 0.7188 | NPC68114 |
Remote Similarity | 0.6129 | NPC327597 |
Remote Similarity | 0.5714 | NPC470234 |
Molecular Weight   | 224.10 |
ALogP   | -0.7932 |
MLogP   | 2.01 |
XLogP   | 3.152 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 11 |
TPSA   | 61.41 |
RO5 Violation   | 0 |