Drug Information

Drug ID:  NPD8957
Drug Name:  Isosorbide
Molecular Formula:  C6H10O4
Canonical SMILES:  O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
Standard InCHI:  InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
Standard InCHIKey:  KLDXJTOLSGUMSJ-JGWLITMVSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8957

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 0.8864 NPC112363
High Similarity 0.881 NPC29721
High Similarity 0.8537 NPC266553
Intermediate Similarity 0.8222 NPC252918
Intermediate Similarity 0.8222 NPC230789
Intermediate Similarity 0.8205 NPC192065
Intermediate Similarity 0.8205 NPC66052
Intermediate Similarity 0.8205 NPC293908
Intermediate Similarity 0.8205 NPC86412
Intermediate Similarity 0.8205 NPC325034
Intermediate Similarity 0.7955 NPC70756
Intermediate Similarity 0.7955 NPC320240
Intermediate Similarity 0.7949 NPC227267
Intermediate Similarity 0.7872 NPC82512
Intermediate Similarity 0.7727 NPC320189
Intermediate Similarity 0.7708 NPC323574
Intermediate Similarity 0.7609 NPC21209
Intermediate Similarity 0.7609 NPC69445
Intermediate Similarity 0.7609 NPC255377
Intermediate Similarity 0.7609 NPC176017
Intermediate Similarity 0.7609 NPC285364
Intermediate Similarity 0.7609 NPC199857
Intermediate Similarity 0.7609 NPC165846
Intermediate Similarity 0.7609 NPC289758
Intermediate Similarity 0.7609 NPC73906
Intermediate Similarity 0.7609 NPC92246
Intermediate Similarity 0.7551 NPC329095
Intermediate Similarity 0.7447 NPC321087
Intermediate Similarity 0.7447 NPC88638
Intermediate Similarity 0.7447 NPC277475
Intermediate Similarity 0.7436 NPC127074
Intermediate Similarity 0.7436 NPC182541
Intermediate Similarity 0.7436 NPC187058
Intermediate Similarity 0.7436 NPC149070
Intermediate Similarity 0.7436 NPC197207
Intermediate Similarity 0.74 NPC320043
Intermediate Similarity 0.74 NPC103672
Intermediate Similarity 0.7391 NPC107091
Intermediate Similarity 0.7391 NPC207656
Intermediate Similarity 0.7391 NPC85078
Intermediate Similarity 0.7292 NPC14144
Intermediate Similarity 0.7273 NPC99573
Intermediate Similarity 0.7273 NPC111882
Intermediate Similarity 0.7273 NPC227707
Intermediate Similarity 0.7273 NPC88278
Intermediate Similarity 0.7273 NPC102981
Intermediate Similarity 0.7255 NPC323361
Intermediate Similarity 0.7255 NPC130683
Intermediate Similarity 0.7143 NPC42503
Intermediate Similarity 0.7143 NPC299781
Intermediate Similarity 0.7143 NPC157193
Intermediate Similarity 0.7143 NPC282143
Remote Similarity 0.6957 NPC298699
Remote Similarity 0.6957 NPC213159
Remote Similarity 0.6957 NPC291502
Remote Similarity 0.6957 NPC134252
Remote Similarity 0.6957 NPC317182
Remote Similarity 0.6957 NPC86191
Remote Similarity 0.6863 NPC124963
Remote Similarity 0.6863 NPC326533
Remote Similarity 0.6863 NPC233726
Remote Similarity 0.6863 NPC23134
Remote Similarity 0.6727 NPC293692
Remote Similarity 0.6727 NPC219040
Remote Similarity 0.6667 NPC322158
Remote Similarity 0.6667 NPC329128
Remote Similarity 0.6667 NPC301586
Remote Similarity 0.6667 NPC33415
Remote Similarity 0.661 NPC476702
Remote Similarity 0.6607 NPC34877
Remote Similarity 0.6607 NPC290179
Remote Similarity 0.6604 NPC165198
Remote Similarity 0.6604 NPC58629
Remote Similarity 0.6604 NPC314821
Remote Similarity 0.6604 NPC242073
Remote Similarity 0.6604 NPC89145
Remote Similarity 0.6604 NPC107914
Remote Similarity 0.6604 NPC269166
Remote Similarity 0.6604 NPC67660
Remote Similarity 0.6604 NPC317626
Remote Similarity 0.6604 NPC145112
Remote Similarity 0.6604 NPC157514
Remote Similarity 0.6604 NPC317501
Remote Similarity 0.6604 NPC246558
Remote Similarity 0.6481 NPC303727
Remote Similarity 0.6471 NPC46254
Remote Similarity 0.641 NPC320326
Remote Similarity 0.64 NPC314613
Remote Similarity 0.6379 NPC472026
Remote Similarity 0.6364 NPC313405
Remote Similarity 0.6327 NPC62014
Remote Similarity 0.6275 NPC172086
Remote Similarity 0.6275 NPC247546
Remote Similarity 0.625 NPC148424
Remote Similarity 0.6167 NPC268243
Remote Similarity 0.6154 NPC325822
Remote Similarity 0.6154 NPC61270
Remote Similarity 0.614 NPC472025
Remote Similarity 0.614 NPC220922
Remote Similarity 0.614 NPC322148
Remote Similarity 0.6078 NPC8597
Remote Similarity 0.6071 NPC326557
Remote Similarity 0.6034 NPC322855
Remote Similarity 0.6034 NPC182903
Remote Similarity 0.6034 NPC320032
Remote Similarity 0.6034 NPC317023
Remote Similarity 0.6032 NPC316445
Remote Similarity 0.6 NPC272307
Remote Similarity 0.5932 NPC143326
Remote Similarity 0.5932 NPC174485
Remote Similarity 0.5918 NPC313565
Remote Similarity 0.5918 NPC228782
Remote Similarity 0.5918 NPC259982
Remote Similarity 0.5897 NPC213764
Remote Similarity 0.5893 NPC289979
Remote Similarity 0.5854 NPC325345
Remote Similarity 0.5833 NPC152008
Remote Similarity 0.5833 NPC477753
Remote Similarity 0.5833 NPC477762
Remote Similarity 0.5833 NPC155457
Remote Similarity 0.5833 NPC477750
Remote Similarity 0.5833 NPC477763
Remote Similarity 0.5833 NPC477755
Remote Similarity 0.5833 NPC477757
Remote Similarity 0.5818 NPC322803
Remote Similarity 0.5818 NPC277878
Remote Similarity 0.5818 NPC278465
Remote Similarity 0.5818 NPC325153
Remote Similarity 0.5818 NPC321102
Remote Similarity 0.5781 NPC171850
Remote Similarity 0.5763 NPC476209
Remote Similarity 0.575 NPC128335
Remote Similarity 0.575 NPC560
Remote Similarity 0.575 NPC252154
Remote Similarity 0.5745 NPC197039
Remote Similarity 0.5738 NPC172622
Remote Similarity 0.5735 NPC125164
Remote Similarity 0.5735 NPC138273
Remote Similarity 0.5714 NPC250836
Remote Similarity 0.5714 NPC196612
Remote Similarity 0.5714 NPC110884
Remote Similarity 0.5692 NPC473294
Remote Similarity 0.5692 NPC471472
Remote Similarity 0.5645 NPC325773
Remote Similarity 0.5645 NPC258690
Remote Similarity 0.5645 NPC277570
Remote Similarity 0.5645 NPC317651
Remote Similarity 0.5641 NPC199270
Remote Similarity 0.5641 NPC157340
Remote Similarity 0.5614 NPC53463
Remote Similarity 0.5614 NPC327257
Remote Similarity 0.5614 NPC320588
Remote Similarity 0.5614 NPC23155
Remote Similarity 0.5614 NPC469937
Remote Similarity 0.5606 NPC16964

Drug Structure

External Identifiers

TTD   DIB002577
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  146.06
ALogP  -1.4072
MLogP  1.68
XLogP  -1.86
HDA  4
HBD  2
Rotatable Bonds  2
TPSA  58.92
RO5 Violation  0