NPASS drugs

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.

Range	Similarity Score Range
0-0.1	530
0.1-0.2	9906
0.2-0.3	13515
0.3-0.4	5657
0.4-0.5	1069
0.5-0.6	131
0.6-0.7	67
0.7-0.8	13
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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