Drug Information

Drug ID:  NPD9139
Drug Name:  Isosorbide Mononitrate
Molecular Formula:  C6H9NO6
Canonical SMILES:  O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
Standard InCHI:  InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
Standard InCHIKey:  YWXYYJSYQOXTPL-SLPGGIOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9139

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 NPC112363
Intermediate Similarity 0.8478 NPC85078
Intermediate Similarity 0.7872 NPC29721
Intermediate Similarity 0.7609 NPC266553
Intermediate Similarity 0.74 NPC230789
Intermediate Similarity 0.74 NPC252918
Intermediate Similarity 0.7273 NPC66052
Intermediate Similarity 0.7273 NPC325034
Intermediate Similarity 0.7273 NPC192065
Intermediate Similarity 0.7273 NPC293908
Intermediate Similarity 0.7273 NPC86412
Intermediate Similarity 0.7143 NPC70756
Intermediate Similarity 0.7143 NPC320240
Intermediate Similarity 0.7115 NPC82512
Intermediate Similarity 0.7045 NPC227267
Remote Similarity 0.6981 NPC323574
Remote Similarity 0.6939 NPC320189
Remote Similarity 0.6863 NPC285364
Remote Similarity 0.6863 NPC255377
Remote Similarity 0.6863 NPC92246
Remote Similarity 0.6863 NPC289758
Remote Similarity 0.6863 NPC176017
Remote Similarity 0.6863 NPC69445
Remote Similarity 0.6863 NPC199857
Remote Similarity 0.6863 NPC165846
Remote Similarity 0.6863 NPC73906
Remote Similarity 0.6863 NPC21209
Remote Similarity 0.6852 NPC329095
Remote Similarity 0.6731 NPC321087
Remote Similarity 0.6731 NPC277475
Remote Similarity 0.6731 NPC88638
Remote Similarity 0.6727 NPC103672
Remote Similarity 0.6727 NPC320043
Remote Similarity 0.6667 NPC207656
Remote Similarity 0.6667 NPC107091
Remote Similarity 0.6607 NPC130683
Remote Similarity 0.6607 NPC323361
Remote Similarity 0.6604 NPC14144
Remote Similarity 0.6591 NPC127074
Remote Similarity 0.6591 NPC149070
Remote Similarity 0.6591 NPC187058
Remote Similarity 0.6591 NPC182541
Remote Similarity 0.6591 NPC197207
Remote Similarity 0.6531 NPC111882
Remote Similarity 0.6531 NPC227707
Remote Similarity 0.6531 NPC102981
Remote Similarity 0.6531 NPC99573
Remote Similarity 0.6531 NPC88278
Remote Similarity 0.6481 NPC299781
Remote Similarity 0.6481 NPC282143
Remote Similarity 0.6481 NPC157193
Remote Similarity 0.6481 NPC42503
Remote Similarity 0.6275 NPC134252
Remote Similarity 0.6275 NPC291502
Remote Similarity 0.6275 NPC317182
Remote Similarity 0.6275 NPC86191
Remote Similarity 0.6275 NPC213159
Remote Similarity 0.6275 NPC298699
Remote Similarity 0.625 NPC23134
Remote Similarity 0.625 NPC124963
Remote Similarity 0.625 NPC326533
Remote Similarity 0.625 NPC233726
Remote Similarity 0.6167 NPC293692
Remote Similarity 0.6167 NPC219040
Remote Similarity 0.6094 NPC476702
Remote Similarity 0.6071 NPC322158
Remote Similarity 0.6071 NPC329128
Remote Similarity 0.6066 NPC290179
Remote Similarity 0.6066 NPC34877
Remote Similarity 0.6034 NPC89145
Remote Similarity 0.6034 NPC242073
Remote Similarity 0.6034 NPC145112
Remote Similarity 0.6034 NPC58629
Remote Similarity 0.6034 NPC269166
Remote Similarity 0.6034 NPC246558
Remote Similarity 0.6034 NPC165198
Remote Similarity 0.6034 NPC157514
Remote Similarity 0.6034 NPC317501
Remote Similarity 0.6034 NPC107914
Remote Similarity 0.6034 NPC317626
Remote Similarity 0.6034 NPC314821
Remote Similarity 0.6034 NPC67660
Remote Similarity 0.5932 NPC303727
Remote Similarity 0.5909 NPC33415
Remote Similarity 0.5909 NPC301586
Remote Similarity 0.5893 NPC46254
Remote Similarity 0.5873 NPC472026
Remote Similarity 0.5833 NPC326557
Remote Similarity 0.5821 NPC316445
Remote Similarity 0.5818 NPC314613
Remote Similarity 0.5741 NPC62014
Remote Similarity 0.5738 NPC148424
Remote Similarity 0.5714 NPC143326
Remote Similarity 0.5714 NPC247546
Remote Similarity 0.5714 NPC172086
Remote Similarity 0.5714 NPC313405
Remote Similarity 0.5692 NPC268243
Remote Similarity 0.5682 NPC320326
Remote Similarity 0.5645 NPC472025
Remote Similarity 0.5645 NPC322148
Remote Similarity 0.5645 NPC220922
Remote Similarity 0.5614 NPC325822
Remote Similarity 0.5614 NPC61270

Drug Structure

External Identifiers

TTD   DAP001058
DrugBank   DB01020
ChEMBL   CHEMBL1311
IUPHAR/BPS   7052
PharmaGKB   PA450126
KEGG Drug   D00630
PubChem CID   27661
ChEBI   6062
CAS Number  16051-77-7

Drug Properties

Molecular Weight  191.04
ALogP  -0.9611
MLogP  1.35
XLogP  -0.908
HDA  3
HBD  1
Rotatable Bonds  3
TPSA  93.74
RO5 Violation  0