Drug ID:   | NPD9110 |
Drug Name:   | Isosorbide Dinitrate |
Molecular Formula:   | C6H8N2O8 |
Canonical SMILES:   | O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2ON(=O)=O |
Standard InCHI:   | InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1 |
Standard InCHIKey:   | MOYKHGMNXAOIAT-JGWLITMVSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; 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 | 1.0 | NPC85078 |
Intermediate Similarity | 0.8478 | NPC112363 |
Remote Similarity | 0.6531 | NPC29721 |
Remote Similarity | 0.6429 | NPC326557 |
Remote Similarity | 0.625 | NPC266553 |
Remote Similarity | 0.6154 | NPC230789 |
Remote Similarity | 0.6154 | NPC252918 |
Remote Similarity | 0.6 | NPC329095 |
Remote Similarity | 0.5926 | NPC82512 |
Remote Similarity | 0.5893 | NPC103672 |
Remote Similarity | 0.5893 | NPC320043 |
Remote Similarity | 0.5882 | NPC70756 |
Remote Similarity | 0.5882 | NPC320240 |
Remote Similarity | 0.587 | NPC325034 |
Remote Similarity | 0.587 | NPC192065 |
Remote Similarity | 0.587 | NPC66052 |
Remote Similarity | 0.587 | NPC86412 |
Remote Similarity | 0.587 | NPC293908 |
Remote Similarity | 0.5818 | NPC323574 |
Remote Similarity | 0.5789 | NPC130683 |
Remote Similarity | 0.5789 | NPC323361 |
Remote Similarity | 0.5686 | NPC320189 |
Remote Similarity | 0.566 | NPC69445 |
Remote Similarity | 0.566 | NPC92246 |
Remote Similarity | 0.566 | NPC199857 |
Remote Similarity | 0.566 | NPC289758 |
Remote Similarity | 0.566 | NPC165846 |
Remote Similarity | 0.566 | NPC176017 |
Remote Similarity | 0.566 | NPC255377 |
Remote Similarity | 0.566 | NPC285364 |
Remote Similarity | 0.566 | NPC73906 |
Remote Similarity | 0.566 | NPC21209 |
Remote Similarity | 0.5652 | NPC227267 |
TTD   | DNCL001753; DAP001057 |
DrugBank   | DB00883 |
ChEMBL   | CHEMBL6622 |
IUPHAR/BPS   | 7051 |
PharmaGKB   | PA450125 |
KEGG Drug   | D00516 |
PubChem CID   | 6883 |
ChEBI   | 6061 |
CAS Number   | 87-33-2 |
Molecular Weight   | 236.03 |
ALogP   | -0.515 |
MLogP   | 1.02 |
XLogP   | 0.044 |
HDA   | 2 |
HBD   | 0 |
Rotatable Bonds   | 4 |
TPSA   | 128.56 |
RO5 Violation   | 0 |