Drug ID:   | NPD1072 |
Drug Name:   | Cyclopenthiazide |
Molecular Formula:   | C13H18ClN3O4S2 |
Canonical SMILES:   | Clc1cc2NC(CC3CCCC3)NS(=O)(=O)c2cc1S(=O)(=O)N |
Standard InCHI:   | InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19) |
Standard InCHIKey:   | BKYKPTRYDKTTJY-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL; IUPHAR/BPS |
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 |
---|---|---|
High Similarity | 0.9091 | NPC321053 |
Remote Similarity | 0.6216 | NPC125416 |
Remote Similarity | 0.6045 | NPC315403 |
Remote Similarity | 0.604 | NPC218710 |
Remote Similarity | 0.5944 | NPC328877 |
Remote Similarity | 0.5723 | NPC252794 |
Remote Similarity | 0.5705 | NPC475915 |
Remote Similarity | 0.5694 | NPC291610 |
Remote Similarity | 0.5662 | NPC43655 |
Remote Similarity | 0.5652 | NPC328590 |
Remote Similarity | 0.5617 | NPC473417 |
TTD   | |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | 7899 |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 379.04 |
ALogP   | -2.0758 |
MLogP   | 1.79 |
XLogP   | 1.43 |
HDA   | 7 |
HBD   | 3 |
Rotatable Bonds   | 5 |
TPSA   | 135.12 |
RO5 Violation   | 0 |