Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD9110

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.


  Similar Natural Products

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

Drug Structure

External Identifiers

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

Drug Properties

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