Drug Information

Drug ID:  NPD9279
Drug Name:  Mesalamine
Molecular Formula:  C7H7NO3
Canonical SMILES:  Nc1ccc(c(c1)C(=O)O)O
Standard InCHI:  InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
Standard InCHIKey:  KBOPZPXVLCULAV-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9279

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 NPC316574
High Similarity 0.9398 NPC181526
High Similarity 0.9124 NPC323798
High Similarity 0.8841 NPC301702
High Similarity 0.8594 NPC229353
High Similarity 0.8561 NPC314252
Intermediate Similarity 0.8366 NPC471778
Intermediate Similarity 0.8278 NPC475983
Intermediate Similarity 0.8278 NPC199737
Intermediate Similarity 0.8077 NPC222982
Intermediate Similarity 0.7962 NPC112336
Intermediate Similarity 0.7962 NPC474814
Intermediate Similarity 0.791 NPC130931
Intermediate Similarity 0.791 NPC150323
Intermediate Similarity 0.7812 NPC100551
Intermediate Similarity 0.7778 NPC43218
Intermediate Similarity 0.7568 NPC13696
Intermediate Similarity 0.7534 NPC159722
Intermediate Similarity 0.7407 NPC160179
Intermediate Similarity 0.7388 NPC223004
Intermediate Similarity 0.7388 NPC211421
Intermediate Similarity 0.7353 NPC312800
Intermediate Similarity 0.7353 NPC128825
Intermediate Similarity 0.7338 NPC241392
Intermediate Similarity 0.732 NPC315829
Intermediate Similarity 0.7266 NPC70201
Intermediate Similarity 0.7255 NPC146370
Intermediate Similarity 0.7254 NPC205946
Intermediate Similarity 0.7246 NPC94637
Intermediate Similarity 0.7246 NPC241089
Intermediate Similarity 0.7211 NPC253476
Intermediate Similarity 0.7203 NPC314278
Intermediate Similarity 0.7197 NPC303264
Intermediate Similarity 0.7194 NPC90522
Intermediate Similarity 0.7194 NPC328459
Intermediate Similarity 0.7183 NPC226794
Intermediate Similarity 0.7174 NPC125252
Intermediate Similarity 0.7143 NPC260837
Intermediate Similarity 0.7143 NPC72977
Intermediate Similarity 0.7143 NPC233282
Intermediate Similarity 0.7143 NPC224584
Intermediate Similarity 0.7103 NPC122235
Intermediate Similarity 0.7086 NPC238108
Intermediate Similarity 0.7076 NPC132751
Intermediate Similarity 0.7071 NPC184579
Intermediate Similarity 0.7071 NPC233165
Intermediate Similarity 0.707 NPC264400
Intermediate Similarity 0.702 NPC181527
Intermediate Similarity 0.7007 NPC314098
Remote Similarity 0.6994 NPC204867
Remote Similarity 0.6992 NPC187913
Remote Similarity 0.6988 NPC126676
Remote Similarity 0.6988 NPC469671
Remote Similarity 0.6982 NPC474815
Remote Similarity 0.6978 NPC281686
Remote Similarity 0.6978 NPC106551
Remote Similarity 0.6978 NPC188867
Remote Similarity 0.6974 NPC242933
Remote Similarity 0.6972 NPC115188
Remote Similarity 0.6972 NPC179092
Remote Similarity 0.6972 NPC244994
Remote Similarity 0.6972 NPC301987
Remote Similarity 0.6972 NPC222876
Remote Similarity 0.6972 NPC26433
Remote Similarity 0.6972 NPC159760
Remote Similarity 0.6972 NPC292665
Remote Similarity 0.6972 NPC35856
Remote Similarity 0.6972 NPC178395
Remote Similarity 0.6972 NPC272454
Remote Similarity 0.6957 NPC118288
Remote Similarity 0.6957 NPC276111
Remote Similarity 0.694 NPC29883
Remote Similarity 0.6936 NPC288854
Remote Similarity 0.6928 NPC43477
Remote Similarity 0.6923 NPC198336
Remote Similarity 0.689 NPC292143
Remote Similarity 0.689 NPC139506
Remote Similarity 0.6879 NPC283844
Remote Similarity 0.6875 NPC311219
Remote Similarity 0.6875 NPC283514
Remote Similarity 0.6875 NPC70340
Remote Similarity 0.6875 NPC244351
Remote Similarity 0.6866 NPC184658
Remote Similarity 0.6849 NPC179468
Remote Similarity 0.6849 NPC4164
Remote Similarity 0.6835 NPC163154
Remote Similarity 0.6831 NPC239697
Remote Similarity 0.6831 NPC161617
Remote Similarity 0.6824 NPC9475
Remote Similarity 0.6815 NPC141523
Remote Similarity 0.6809 NPC121259
Remote Similarity 0.6803 NPC72473
Remote Similarity 0.6803 NPC58827
Remote Similarity 0.6803 NPC95309
Remote Similarity 0.6803 NPC307437
Remote Similarity 0.6792 NPC144691
Remote Similarity 0.6786 NPC240163
Remote Similarity 0.6786 NPC188907
Remote Similarity 0.6786 NPC161304
Remote Similarity 0.6782 NPC477391
Remote Similarity 0.6781 NPC236189
Remote Similarity 0.6781 NPC91475
Remote Similarity 0.6781 NPC265910
Remote Similarity 0.6767 NPC13426
Remote Similarity 0.6767 NPC311660
Remote Similarity 0.6763 NPC98543
Remote Similarity 0.6757 NPC71525
Remote Similarity 0.6755 NPC91615
Remote Similarity 0.6744 NPC298320
Remote Similarity 0.6738 NPC108288
Remote Similarity 0.6736 NPC297186
Remote Similarity 0.6736 NPC165197
Remote Similarity 0.6735 NPC240744
Remote Similarity 0.6735 NPC167055
Remote Similarity 0.6725 NPC315631
Remote Similarity 0.6716 NPC256838
Remote Similarity 0.6713 NPC188814
Remote Similarity 0.6713 NPC195262
Remote Similarity 0.6712 NPC477153
Remote Similarity 0.6711 NPC173295
Remote Similarity 0.6711 NPC477432
Remote Similarity 0.6711 NPC95537
Remote Similarity 0.6709 NPC259678
Remote Similarity 0.6706 NPC95412
Remote Similarity 0.6692 NPC246679
Remote Similarity 0.6691 NPC76327
Remote Similarity 0.6691 NPC44836
Remote Similarity 0.669 NPC73532
Remote Similarity 0.669 NPC224273
Remote Similarity 0.669 NPC156139
Remote Similarity 0.669 NPC267552
Remote Similarity 0.669 NPC143427
Remote Similarity 0.669 NPC25168
Remote Similarity 0.669 NPC115159
Remote Similarity 0.669 NPC217423
Remote Similarity 0.669 NPC269414
Remote Similarity 0.669 NPC19174
Remote Similarity 0.669 NPC45438
Remote Similarity 0.669 NPC28169
Remote Similarity 0.669 NPC230349
Remote Similarity 0.669 NPC160199
Remote Similarity 0.6688 NPC238412
Remote Similarity 0.6686 NPC83241
Remote Similarity 0.6667 NPC6888
Remote Similarity 0.6644 NPC181715
Remote Similarity 0.6644 NPC309765
Remote Similarity 0.6644 NPC133909
Remote Similarity 0.6644 NPC297193
Remote Similarity 0.6644 NPC214620
Remote Similarity 0.6644 NPC32032
Remote Similarity 0.6643 NPC317784
Remote Similarity 0.6643 NPC40649
Remote Similarity 0.6643 NPC209486
Remote Similarity 0.6643 NPC142638
Remote Similarity 0.6643 NPC474890
Remote Similarity 0.6643 NPC161943
Remote Similarity 0.6643 NPC184527
Remote Similarity 0.6643 NPC273282
Remote Similarity 0.6643 NPC41567
Remote Similarity 0.6623 NPC31539
Remote Similarity 0.6623 NPC42292
Remote Similarity 0.6623 NPC307732
Remote Similarity 0.6622 NPC201728
Remote Similarity 0.6622 NPC287473
Remote Similarity 0.6622 NPC262671
Remote Similarity 0.662 NPC477453
Remote Similarity 0.6619 NPC114682
Remote Similarity 0.6617 NPC52472
Remote Similarity 0.6596 NPC81808
Remote Similarity 0.6581 NPC319645
Remote Similarity 0.6579 NPC198249
Remote Similarity 0.6577 NPC473751
Remote Similarity 0.6575 NPC303737
Remote Similarity 0.6575 NPC27581
Remote Similarity 0.6575 NPC242895
Remote Similarity 0.6575 NPC196976
Remote Similarity 0.6569 NPC226699
Remote Similarity 0.6569 NPC34715
Remote Similarity 0.6562 NPC62765
Remote Similarity 0.6554 NPC13238
Remote Similarity 0.6554 NPC193805
Remote Similarity 0.6554 NPC117794
Remote Similarity 0.6552 NPC294037
Remote Similarity 0.6552 NPC285829
Remote Similarity 0.6552 NPC294964
Remote Similarity 0.6552 NPC206778
Remote Similarity 0.6552 NPC230951
Remote Similarity 0.6544 NPC219913
Remote Similarity 0.6544 NPC163734
Remote Similarity 0.6541 NPC245561
Remote Similarity 0.6538 NPC47986
Remote Similarity 0.6534 NPC477392
Remote Similarity 0.6534 NPC315934
Remote Similarity 0.6525 NPC242136
Remote Similarity 0.6522 NPC317727
Remote Similarity 0.6513 NPC12694
Remote Similarity 0.6513 NPC17840
Remote Similarity 0.6513 NPC313466
Remote Similarity 0.6513 NPC247477
Remote Similarity 0.6512 NPC303225

Drug Structure

External Identifiers

TTD   DAP000729
DrugBank   DB00244
ChEMBL   CHEMBL704
IUPHAR/BPS   2700
PharmaGKB   PA450384
KEGG Drug   D00377
PubChem CID   4075
ChEBI   6775
CAS Number  89-57-6

Drug Properties

Molecular Weight  153.04
ALogP  -1.45
MLogP  1.79
XLogP  1.023
HDA  3
HBD  3
Rotatable Bonds  4
TPSA  83.55
RO5 Violation  0