Drug ID: | NPD411 |
Drug Name: | Triflusal |
Molecular Formula: | C10H7F3O4 |
Canonical SMILES: | CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F |
Standard InCHI: | InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16) |
Standard InCHIKey: | RMWVZGDJPAKBDE-UHFFFAOYSA-N |
Max Developmental Stage: | Approved |
Max Developmental Stage Source: | DrugBank |
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
TTD | |
DrugBank | DB08814 |
ChEMBL | CHEMBL1332032 |
IUPHAR/BPS | |
PharmaGKB | |
KEGG Drug | |
PubChem CID | |
ChEBI | 94721 |
CAS Number | 322-79-2 |
Molecular Weight | 248.03 |
ALogP | 0.7771 |
MLogP | 1.79 |
XLogP | 3.478 |
HDA | 3 |
HBD | 1 |
Rotatable Bonds | 9 |
TPSA | 63.6 |
RO5 Violation | 0 |