Drug ID:   | NPD1605 |
Drug Name:   | Ceftibuten |
Molecular Formula:   | C15H14N4O6S2 |
Canonical SMILES:   | OC(=O)C/C=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC=C2C(=O)O)O |
Standard InCHI:   | InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1 |
Standard InCHIKey:   | UNJFKXSSGBWRBZ-BJCIPQKHSA-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 | 0.6752 | NPC144780 |
Remote Similarity | 0.6136 | NPC288109 |
Remote Similarity | 0.5954 | NPC59249 |
Remote Similarity | 0.5948 | NPC13470 |
Remote Similarity | 0.5903 | NPC476158 |
Remote Similarity | 0.584 | NPC473364 |
TTD   | DAP000456 |
DrugBank   | DB01415 |
ChEMBL   | CHEMBL1605 |
IUPHAR/BPS   | |
PharmaGKB   | PA164744555 |
KEGG Drug   | D00922 |
PubChem CID   | |
ChEBI   | 3510 |
CAS Number   | 97519-39-6 |
Molecular Weight   | 410.04 |
ALogP   | -0.1583 |
MLogP   | 1.79 |
XLogP   | 0.731 |
HDA   | 10 |
HBD   | 5 |
Rotatable Bonds   | 9 |
TPSA   | 213.98 |
RO5 Violation   | 0 |