Drug ID:   | NPD921 |
Drug Name:   | eltenac |
Molecular Formula:   | C12H9Cl2NO2S |
Canonical SMILES:   | OC(=O)Cc1cscc1Nc1c(Cl)cccc1Cl |
Standard InCHI:   | InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17) |
Standard InCHIKey:   | AELILMBZWCGOSB-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.6049 | NPC477432 |
Remote Similarity | 0.6 | NPC253476 |
Remote Similarity | 0.5986 | NPC328877 |
Remote Similarity | 0.5939 | NPC130655 |
Remote Similarity | 0.5917 | NPC242933 |
Remote Similarity | 0.5893 | NPC287358 |
Remote Similarity | 0.5882 | NPC43477 |
Remote Similarity | 0.586 | NPC229353 |
Remote Similarity | 0.5808 | NPC272483 |
Remote Similarity | 0.5739 | NPC300596 |
Remote Similarity | 0.5739 | NPC237649 |
Remote Similarity | 0.5737 | NPC249662 |
Remote Similarity | 0.5723 | NPC314098 |
Remote Similarity | 0.5714 | NPC146370 |
Remote Similarity | 0.568 | NPC173295 |
Remote Similarity | 0.5679 | NPC254698 |
Remote Similarity | 0.5663 | NPC194562 |
Remote Similarity | 0.5649 | NPC313981 |
Remote Similarity | 0.5632 | NPC111275 |
Remote Similarity | 0.5617 | NPC268534 |
Remote Similarity | 0.5602 | NPC209389 |
TTD   | DIB014145 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 300.97 |
ALogP   | 1.4538 |
MLogP   | 2.12 |
XLogP   | 3.232 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 7 |
TPSA   | 77.57 |
RO5 Violation   | 0 |