Drug Information

Drug ID:  NPD9260
Drug Name:  Thiomersal
Molecular Formula:  C7H6O2S.C2H5.Hg.Na
Canonical SMILES:  [O-]C(=O)c1ccccc1[S-].C[CH2].[Na+].[Hg+]
Standard InCHI:  InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2
Standard InCHIKey:  RTKIYNMVFMVABJ-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9260

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 0.9091 NPC318107
High Similarity 0.8696 NPC62765
Intermediate Similarity 0.8421 NPC261181
Intermediate Similarity 0.8333 NPC130398
Intermediate Similarity 0.8247 NPC61944
Intermediate Similarity 0.8163 NPC253423
Intermediate Similarity 0.8163 NPC92754
Intermediate Similarity 0.8163 NPC249912
Intermediate Similarity 0.8163 NPC276775
Intermediate Similarity 0.8081 NPC35448
Intermediate Similarity 0.8081 NPC229242
Intermediate Similarity 0.8081 NPC225060
Intermediate Similarity 0.8081 NPC78701
Intermediate Similarity 0.8 NPC118343
Intermediate Similarity 0.8 NPC203925
Intermediate Similarity 0.8 NPC146351
Intermediate Similarity 0.8 NPC325497
Intermediate Similarity 0.8 NPC228435
Intermediate Similarity 0.8 NPC217621
Intermediate Similarity 0.7921 NPC282895
Intermediate Similarity 0.7921 NPC42211
Intermediate Similarity 0.7921 NPC70624
Intermediate Similarity 0.7843 NPC188895
Intermediate Similarity 0.7843 NPC25458
Intermediate Similarity 0.7843 NPC304873
Intermediate Similarity 0.7843 NPC45613
Intermediate Similarity 0.7843 NPC284477
Intermediate Similarity 0.7835 NPC110704
Intermediate Similarity 0.7767 NPC255676
Intermediate Similarity 0.7767 NPC60679
Intermediate Similarity 0.7767 NPC474365
Intermediate Similarity 0.7767 NPC301943
Intermediate Similarity 0.7767 NPC89886
Intermediate Similarity 0.7767 NPC291426
Intermediate Similarity 0.7692 NPC324786
Intermediate Similarity 0.7692 NPC31786
Intermediate Similarity 0.7692 NPC114594
Intermediate Similarity 0.7619 NPC105899
Intermediate Similarity 0.7619 NPC209632
Intermediate Similarity 0.7619 NPC269457
Intermediate Similarity 0.7553 NPC288903
Intermediate Similarity 0.7553 NPC285773
Intermediate Similarity 0.7547 NPC30594
Intermediate Similarity 0.7547 NPC184658
Intermediate Similarity 0.7547 NPC37622
Intermediate Similarity 0.7547 NPC119271
Intermediate Similarity 0.7547 NPC187913
Intermediate Similarity 0.7477 NPC56493
Intermediate Similarity 0.7477 NPC29883
Intermediate Similarity 0.7477 NPC249811
Intermediate Similarity 0.7449 NPC173443
Intermediate Similarity 0.7407 NPC17417
Intermediate Similarity 0.7407 NPC100551
Intermediate Similarity 0.7407 NPC10251
Intermediate Similarity 0.7407 NPC469636
Intermediate Similarity 0.7407 NPC269023
Intermediate Similarity 0.7407 NPC265407
Intermediate Similarity 0.7407 NPC83628
Intermediate Similarity 0.7407 NPC474364
Intermediate Similarity 0.7407 NPC99846
Intermediate Similarity 0.7407 NPC85493
Intermediate Similarity 0.7407 NPC318327
Intermediate Similarity 0.7396 NPC294134
Intermediate Similarity 0.7339 NPC196246
Intermediate Similarity 0.7339 NPC216122
Intermediate Similarity 0.7339 NPC174099
Intermediate Similarity 0.7339 NPC214067
Intermediate Similarity 0.7339 NPC93084
Intermediate Similarity 0.7339 NPC251854
Intermediate Similarity 0.7282 NPC270654
Intermediate Similarity 0.7273 NPC305912
Intermediate Similarity 0.7273 NPC167504
Intermediate Similarity 0.7273 NPC474157
Intermediate Similarity 0.7273 NPC260818
Intermediate Similarity 0.7273 NPC243355
Intermediate Similarity 0.7273 NPC476003
Intermediate Similarity 0.7273 NPC1082
Intermediate Similarity 0.7273 NPC210089
Intermediate Similarity 0.7245 NPC89377
Intermediate Similarity 0.7245 NPC322387
Intermediate Similarity 0.7238 NPC473325
Intermediate Similarity 0.7234 NPC127343
Intermediate Similarity 0.7212 NPC160548
Intermediate Similarity 0.7212 NPC210529
Intermediate Similarity 0.7212 NPC175852
Intermediate Similarity 0.7207 NPC270699
Intermediate Similarity 0.7207 NPC158282
Intermediate Similarity 0.7207 NPC66208
Intermediate Similarity 0.7207 NPC82899
Intermediate Similarity 0.7207 NPC79496
Intermediate Similarity 0.7207 NPC321852
Intermediate Similarity 0.7207 NPC474314
Intermediate Similarity 0.7196 NPC249067
Intermediate Similarity 0.7174 NPC78500
Intermediate Similarity 0.7172 NPC329064
Intermediate Similarity 0.7167 NPC179468
Intermediate Similarity 0.7143 NPC161611
Intermediate Similarity 0.7143 NPC474176
Intermediate Similarity 0.7143 NPC128368
Intermediate Similarity 0.7143 NPC272524
Intermediate Similarity 0.7129 NPC119631
Intermediate Similarity 0.7128 NPC300205
Intermediate Similarity 0.7103 NPC329556
Intermediate Similarity 0.71 NPC9822
Intermediate Similarity 0.71 NPC220893
Intermediate Similarity 0.7097 NPC245966
Intermediate Similarity 0.708 NPC474363
Intermediate Similarity 0.708 NPC307651
Intermediate Similarity 0.708 NPC153053
Intermediate Similarity 0.708 NPC211421
Intermediate Similarity 0.708 NPC237366
Intermediate Similarity 0.708 NPC308744
Intermediate Similarity 0.7075 NPC52472
Intermediate Similarity 0.7053 NPC164086
Intermediate Similarity 0.7041 NPC95965
Intermediate Similarity 0.7041 NPC58616
Intermediate Similarity 0.703 NPC185501
Intermediate Similarity 0.703 NPC70940
Intermediate Similarity 0.703 NPC86670
Intermediate Similarity 0.703 NPC274455
Intermediate Similarity 0.7021 NPC2785
Intermediate Similarity 0.7021 NPC36342
Intermediate Similarity 0.7021 NPC285470
Intermediate Similarity 0.7018 NPC186933
Intermediate Similarity 0.7018 NPC81808
Intermediate Similarity 0.7018 NPC306740
Intermediate Similarity 0.7018 NPC474685
Intermediate Similarity 0.7018 NPC210092
Intermediate Similarity 0.701 NPC44830
Intermediate Similarity 0.7 NPC211439
Intermediate Similarity 0.7 NPC141523
Intermediate Similarity 0.7 NPC303264
Intermediate Similarity 0.7 NPC34715
Intermediate Similarity 0.7 NPC226699
Remote Similarity 0.6981 NPC245561
Remote Similarity 0.6979 NPC73978
Remote Similarity 0.6972 NPC163734
Remote Similarity 0.6972 NPC219913
Remote Similarity 0.6957 NPC100353
Remote Similarity 0.6957 NPC220540
Remote Similarity 0.6957 NPC149691
Remote Similarity 0.6957 NPC188907
Remote Similarity 0.6952 NPC156021
Remote Similarity 0.6944 NPC13426
Remote Similarity 0.6944 NPC160382
Remote Similarity 0.6939 NPC44546
Remote Similarity 0.6937 NPC224584
Remote Similarity 0.693 NPC223004
Remote Similarity 0.693 NPC98543
Remote Similarity 0.6909 NPC6984
Remote Similarity 0.6907 NPC323103
Remote Similarity 0.6897 NPC128825
Remote Similarity 0.6897 NPC131192
Remote Similarity 0.6897 NPC312800
Remote Similarity 0.6897 NPC158157
Remote Similarity 0.6882 NPC32203
Remote Similarity 0.6882 NPC206800
Remote Similarity 0.6881 NPC269644
Remote Similarity 0.6875 NPC71664
Remote Similarity 0.6875 NPC121800
Remote Similarity 0.6875 NPC95172
Remote Similarity 0.6875 NPC190567
Remote Similarity 0.687 NPC476357
Remote Similarity 0.6863 NPC213156
Remote Similarity 0.6863 NPC240108
Remote Similarity 0.6857 NPC246679
Remote Similarity 0.6852 NPC320891
Remote Similarity 0.6838 NPC160199
Remote Similarity 0.6838 NPC45104
Remote Similarity 0.6838 NPC228318
Remote Similarity 0.6838 NPC469574
Remote Similarity 0.6838 NPC217423
Remote Similarity 0.6838 NPC240664
Remote Similarity 0.6837 NPC270507
Remote Similarity 0.6837 NPC215008
Remote Similarity 0.6837 NPC273758
Remote Similarity 0.6832 NPC304760
Remote Similarity 0.6818 NPC13495
Remote Similarity 0.6814 NPC474057
Remote Similarity 0.6804 NPC145053
Remote Similarity 0.6804 NPC100039
Remote Similarity 0.6804 NPC12936
Remote Similarity 0.6804 NPC273033
Remote Similarity 0.6796 NPC317645
Remote Similarity 0.6792 NPC289201
Remote Similarity 0.6786 NPC17525
Remote Similarity 0.678 NPC273282
Remote Similarity 0.678 NPC241089
Remote Similarity 0.678 NPC94298
Remote Similarity 0.678 NPC27633
Remote Similarity 0.678 NPC474890
Remote Similarity 0.678 NPC161943
Remote Similarity 0.678 NPC229353
Remote Similarity 0.678 NPC94637
Remote Similarity 0.6771 NPC170484
Remote Similarity 0.6762 NPC81010
Remote Similarity 0.6762 NPC32977
Remote Similarity 0.6762 NPC172925
Remote Similarity 0.6759 NPC112552
Remote Similarity 0.6757 NPC1065

Drug Structure

External Identifiers

TTD  
DrugBank   DB11590
ChEMBL   CHEMBL508338
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D00864
PubChem CID  
ChEBI   9546
CAS Number  54-64-8

Drug Properties

Molecular Weight  151.99
ALogP  -0.9176
MLogP  1.9
XLogP  1.199
HDA  2
HBD  0
Rotatable Bonds  3
TPSA  40.13
RO5 Violation  0