Drug Information

Drug ID:  NPD2107
Drug Name:  
Molecular Formula:  C16H19O7PS
Canonical SMILES:  [O-]P(=O)(C(S(=O)(=O)[O-])CCCc1cccc(c1)Oc1ccccc1)[O-]
Standard InCHI:  InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/p-3
Standard InCHIKey:  RCGCZPXSRLLKCK-UHFFFAOYSA-K
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2107

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
Intermediate Similarity 0.7712 NPC475269
Intermediate Similarity 0.75 NPC326801
Intermediate Similarity 0.75 NPC470161
Intermediate Similarity 0.7402 NPC86947
Intermediate Similarity 0.7398 NPC475852
Intermediate Similarity 0.7398 NPC2682
Intermediate Similarity 0.7377 NPC245115
Intermediate Similarity 0.7377 NPC75440
Intermediate Similarity 0.736 NPC165106
Intermediate Similarity 0.7333 NPC241224
Intermediate Similarity 0.7311 NPC300166
Intermediate Similarity 0.7308 NPC472596
Intermediate Similarity 0.7295 NPC35543
Intermediate Similarity 0.728 NPC474920
Intermediate Similarity 0.7273 NPC470393
Intermediate Similarity 0.7244 NPC301321
Intermediate Similarity 0.7244 NPC51345
Intermediate Similarity 0.7244 NPC47194
Intermediate Similarity 0.7244 NPC473264
Intermediate Similarity 0.7244 NPC475815
Intermediate Similarity 0.7213 NPC113457
Intermediate Similarity 0.7203 NPC95755
Intermediate Similarity 0.7197 NPC261661
Intermediate Similarity 0.7197 NPC71090
Intermediate Similarity 0.7197 NPC188997
Intermediate Similarity 0.719 NPC38079
Intermediate Similarity 0.719 NPC474603
Intermediate Similarity 0.719 NPC108875
Intermediate Similarity 0.719 NPC12987
Intermediate Similarity 0.7188 NPC81067
Intermediate Similarity 0.7188 NPC9341
Intermediate Similarity 0.7177 NPC474272
Intermediate Similarity 0.7177 NPC82016
Intermediate Similarity 0.7176 NPC212559
Intermediate Similarity 0.7154 NPC234956
Intermediate Similarity 0.7154 NPC258171
Intermediate Similarity 0.7143 NPC280760
Intermediate Similarity 0.7143 NPC279379
Intermediate Similarity 0.7143 NPC471576
Intermediate Similarity 0.7143 NPC470887
Intermediate Similarity 0.7143 NPC261992
Intermediate Similarity 0.7132 NPC127894
Intermediate Similarity 0.7132 NPC219070
Intermediate Similarity 0.7132 NPC470759
Intermediate Similarity 0.7132 NPC471498
Intermediate Similarity 0.7132 NPC471503
Intermediate Similarity 0.7132 NPC15860
Intermediate Similarity 0.7131 NPC473855
Intermediate Similarity 0.7121 NPC127389
Intermediate Similarity 0.7121 NPC290451
Intermediate Similarity 0.712 NPC303521
Intermediate Similarity 0.7109 NPC473718
Intermediate Similarity 0.7109 NPC53906
Intermediate Similarity 0.7109 NPC283169
Intermediate Similarity 0.7107 NPC24327
Intermediate Similarity 0.7107 NPC192596
Intermediate Similarity 0.7107 NPC12870
Intermediate Similarity 0.7097 NPC201959
Intermediate Similarity 0.709 NPC114901
Intermediate Similarity 0.709 NPC48990
Intermediate Similarity 0.709 NPC94276
Intermediate Similarity 0.709 NPC140521
Intermediate Similarity 0.709 NPC109822
Intermediate Similarity 0.709 NPC293701
Intermediate Similarity 0.7077 NPC474214
Intermediate Similarity 0.7077 NPC470626
Intermediate Similarity 0.7077 NPC474040
Intermediate Similarity 0.7069 NPC321956
Intermediate Similarity 0.7068 NPC476332
Intermediate Similarity 0.7068 NPC473464
Intermediate Similarity 0.7063 NPC255068
Intermediate Similarity 0.7054 NPC69539
Intermediate Similarity 0.7054 NPC114064
Intermediate Similarity 0.7054 NPC125306
Intermediate Similarity 0.705 NPC472882
Intermediate Similarity 0.7049 NPC292792
Intermediate Similarity 0.7037 NPC133407
Intermediate Similarity 0.7037 NPC28476
Intermediate Similarity 0.7037 NPC249836
Intermediate Similarity 0.7037 NPC194519
Intermediate Similarity 0.7031 NPC276737
Intermediate Similarity 0.7031 NPC22610
Intermediate Similarity 0.7029 NPC477804
Intermediate Similarity 0.7025 NPC307425
Intermediate Similarity 0.7025 NPC51633
Intermediate Similarity 0.7023 NPC471449
Intermediate Similarity 0.7023 NPC172253
Intermediate Similarity 0.7023 NPC254625
Intermediate Similarity 0.7023 NPC98748
Intermediate Similarity 0.7023 NPC59561
Intermediate Similarity 0.7023 NPC264976
Intermediate Similarity 0.7023 NPC474320
Intermediate Similarity 0.7023 NPC51341
Intermediate Similarity 0.7023 NPC475961
Intermediate Similarity 0.7016 NPC233320
Intermediate Similarity 0.7015 NPC472888
Intermediate Similarity 0.7008 NPC165646
Intermediate Similarity 0.7 NPC69261
Intermediate Similarity 0.7 NPC187993
Intermediate Similarity 0.7 NPC238176
Intermediate Similarity 0.7 NPC293619
Intermediate Similarity 0.7 NPC33270
Intermediate Similarity 0.7 NPC474933
Remote Similarity 0.6992 NPC475839
Remote Similarity 0.6992 NPC126935
Remote Similarity 0.6992 NPC172676
Remote Similarity 0.6992 NPC312713
Remote Similarity 0.6992 NPC216929
Remote Similarity 0.6992 NPC473393
Remote Similarity 0.6992 NPC57268
Remote Similarity 0.6992 NPC65933
Remote Similarity 0.6985 NPC156854
Remote Similarity 0.6985 NPC191037
Remote Similarity 0.6985 NPC17837
Remote Similarity 0.6985 NPC178284
Remote Similarity 0.6985 NPC134431
Remote Similarity 0.6985 NPC304630
Remote Similarity 0.6985 NPC58607
Remote Similarity 0.6983 NPC71853
Remote Similarity 0.6977 NPC808
Remote Similarity 0.697 NPC165133
Remote Similarity 0.697 NPC117780
Remote Similarity 0.697 NPC227217
Remote Similarity 0.697 NPC232316
Remote Similarity 0.697 NPC471504
Remote Similarity 0.697 NPC56214
Remote Similarity 0.697 NPC242885
Remote Similarity 0.697 NPC344161
Remote Similarity 0.697 NPC473290
Remote Similarity 0.697 NPC95614
Remote Similarity 0.6963 NPC122792
Remote Similarity 0.6963 NPC61685
Remote Similarity 0.6963 NPC78446
Remote Similarity 0.6963 NPC228972
Remote Similarity 0.6953 NPC141003
Remote Similarity 0.6953 NPC303522
Remote Similarity 0.6953 NPC35344
Remote Similarity 0.6949 NPC76938
Remote Similarity 0.6949 NPC471581
Remote Similarity 0.6947 NPC277460
Remote Similarity 0.6947 NPC190514
Remote Similarity 0.6947 NPC283616
Remote Similarity 0.6942 NPC107101
Remote Similarity 0.6935 NPC30416
Remote Similarity 0.6934 NPC41706
Remote Similarity 0.6934 NPC319625
Remote Similarity 0.6934 NPC474119
Remote Similarity 0.6934 NPC147821
Remote Similarity 0.6934 NPC98745
Remote Similarity 0.6934 NPC111247
Remote Similarity 0.6934 NPC470699
Remote Similarity 0.6934 NPC183181
Remote Similarity 0.6934 NPC210355
Remote Similarity 0.6934 NPC292056
Remote Similarity 0.6934 NPC163332
Remote Similarity 0.6934 NPC118787
Remote Similarity 0.6929 NPC266932
Remote Similarity 0.6929 NPC55300
Remote Similarity 0.6923 NPC150624
Remote Similarity 0.6923 NPC123948
Remote Similarity 0.6923 NPC316062
Remote Similarity 0.6923 NPC141090
Remote Similarity 0.6917 NPC322569
Remote Similarity 0.6917 NPC218753
Remote Similarity 0.6917 NPC207613
Remote Similarity 0.6912 NPC3221
Remote Similarity 0.6912 NPC87113
Remote Similarity 0.6911 NPC283546
Remote Similarity 0.6899 NPC180508
Remote Similarity 0.6899 NPC228287
Remote Similarity 0.6899 NPC87563
Remote Similarity 0.6897 NPC259134
Remote Similarity 0.6897 NPC8002
Remote Similarity 0.6897 NPC177844
Remote Similarity 0.6897 NPC99886
Remote Similarity 0.6894 NPC184302
Remote Similarity 0.6894 NPC32152
Remote Similarity 0.6894 NPC85895
Remote Similarity 0.6894 NPC281298
Remote Similarity 0.6894 NPC137294
Remote Similarity 0.6894 NPC310338
Remote Similarity 0.6891 NPC32714
Remote Similarity 0.6889 NPC317769
Remote Similarity 0.6889 NPC31344
Remote Similarity 0.6889 NPC320287
Remote Similarity 0.6885 NPC310905
Remote Similarity 0.6885 NPC12714
Remote Similarity 0.6884 NPC226661
Remote Similarity 0.6884 NPC210674
Remote Similarity 0.6884 NPC72529
Remote Similarity 0.6884 NPC31707
Remote Similarity 0.688 NPC157473
Remote Similarity 0.688 NPC151530
Remote Similarity 0.687 NPC25648
Remote Similarity 0.687 NPC280001
Remote Similarity 0.687 NPC185738
Remote Similarity 0.6866 NPC477886
Remote Similarity 0.6866 NPC470212
Remote Similarity 0.6866 NPC312675
Remote Similarity 0.6866 NPC80241

Drug Structure

External Identifiers

TTD   DNC009027
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16730264
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  383.04
ALogP  -3.7343
MLogP  2.23
XLogP  2.957
HDA  6
HBD  0
Rotatable Bonds  11
TPSA  147.81
RO5 Violation  0