Drug ID:   | NPD4797 |
Drug Name:   | Amdinocillin Pivoxil |
Molecular Formula:   | C21H33N3O5S |
Canonical SMILES:   | O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)/N=C/N1CCCCCC1)OCOC(=O)C(C)(C)C |
Standard InCHI:   | InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1 |
Standard InCHIKey:   | NPGNOVNWUSPMDP-UTEPHESZSA-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 | 0.6729 | NPC117829 |
Remote Similarity | 0.5652 | NPC144780 |
Remote Similarity | 0.5635 | NPC288109 |
Remote Similarity | 0.5625 | NPC474576 |
Molecular Weight   | 439.21 |
ALogP   | 0.0731 |
MLogP   | 2.78 |
XLogP   | 2.671 |
HDA   | 8 |
HBD   | 0 |
Rotatable Bonds   | 13 |
TPSA   | 113.81 |
RO5 Violation   | 0 |