Drug ID:   | NPD4616 |
Drug Name:   | cefaclidine |
Molecular Formula:   | C21H26N8O6S2 |
Canonical SMILES:   | CO/N=C(/c1[nH]sc(=N)n1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]12CCC(CC1)(CC2)C(=N)[O-])O |
Standard InCHI:   | InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29?/m1/s1 |
Standard InCHIKey:   | JUVHVMCKLDZLGN-TVNFHGJBSA-N |
Max Developmental Stage:   | Suspended |
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 |
---|---|---|
Remote Similarity | 0.664 | NPC144780 |
Remote Similarity | 0.6544 | NPC288109 |
Remote Similarity | 0.6014 | NPC59249 |
Remote Similarity | 0.5855 | NPC476158 |
Remote Similarity | 0.5682 | NPC117829 |
Remote Similarity | 0.561 | NPC13470 |
TTD   | DIB012992 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 550.14 |
ALogP   | -2.4499 |
MLogP   | 2.01 |
XLogP   | -0.448 |
HDA   | 11 |
HBD   | 5 |
Rotatable Bonds   | 12 |
TPSA   | 257.54 |
RO5 Violation   | 1 |