Drug ID:   | NPD9237 |
Drug Name:   | Fluoroethylcholine |
Molecular Formula:   | C7H17FNO |
Canonical SMILES:   | FCCOCC[N+](C)(C)C |
Standard InCHI:   | InChI=1S/C7H17FNO/c1-9(2,3)5-7-10-6-4-8/h4-7H2,1-3H3/q+1 |
Standard InCHIKey:   | XUUGOSKUEDWDAS-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 | 0.7714 | NPC1591 |
Intermediate Similarity | 0.7188 | NPC136014 |
Remote Similarity | 0.6765 | NPC325909 |
Remote Similarity | 0.6 | NPC326044 |
Remote Similarity | 0.5676 | NPC59650 |
Molecular Weight   | 150.13 |
ALogP   | -0.765 |
MLogP   | 1.9 |
XLogP   | 0.31 |
HDA   | 1 |
HBD   | 0 |
Rotatable Bonds   | 9 |
TPSA   | 9.23 |
RO5 Violation   | 0 |