Drug Information

Drug ID:  NPD1981
Drug Name:  Hydroxystilbamidine Isethionate
Molecular Formula:  C16H16N4O.C2H6O4S
Canonical SMILES:  NC(=N)c1ccc(cc1)/C=C/c1ccc(cc1O)C(=N)N.OCCS(=O)(=O)O
Standard InCHI:  InChI=1S/C16H16N4O.C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;3-1-2-7(4,5)6/h1-9,21H,(H3,17,18)(H3,19,20);3H,1-2H2,(H,4,5,6)/b4-1+;
Standard InCHIKey:  HPLUMRXCPMTSQW-DYVSEJHDSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1981

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 0.7603 NPC153690
Intermediate Similarity 0.7586 NPC315921
Intermediate Similarity 0.7541 NPC172046
Intermediate Similarity 0.7479 NPC68055
Intermediate Similarity 0.7478 NPC76938
Intermediate Similarity 0.7459 NPC96224
Intermediate Similarity 0.7459 NPC24101
Intermediate Similarity 0.7456 NPC231150
Intermediate Similarity 0.7414 NPC32714
Intermediate Similarity 0.7405 NPC471315
Intermediate Similarity 0.7405 NPC471314
Intermediate Similarity 0.7388 NPC477839
Intermediate Similarity 0.7364 NPC268572
Intermediate Similarity 0.7344 NPC283468
Intermediate Similarity 0.7311 NPC29601
Intermediate Similarity 0.7288 NPC6597
Intermediate Similarity 0.7288 NPC107619
Intermediate Similarity 0.7288 NPC79241
Intermediate Similarity 0.7288 NPC156313
Intermediate Similarity 0.7287 NPC122009
Intermediate Similarity 0.7266 NPC82963
Intermediate Similarity 0.7258 NPC19808
Intermediate Similarity 0.7258 NPC33728
Intermediate Similarity 0.7252 NPC284078
Intermediate Similarity 0.725 NPC252105
Intermediate Similarity 0.725 NPC80800
Intermediate Similarity 0.7227 NPC33675
Intermediate Similarity 0.7227 NPC299762
Intermediate Similarity 0.7217 NPC192
Intermediate Similarity 0.7213 NPC117115
Intermediate Similarity 0.7209 NPC311737
Intermediate Similarity 0.7209 NPC38458
Intermediate Similarity 0.7203 NPC259512
Intermediate Similarity 0.7203 NPC312132
Intermediate Similarity 0.7177 NPC174981
Intermediate Similarity 0.7176 NPC471308
Intermediate Similarity 0.7176 NPC17388
Intermediate Similarity 0.7176 NPC289330
Intermediate Similarity 0.7176 NPC53596
Intermediate Similarity 0.7176 NPC160120
Intermediate Similarity 0.7167 NPC72729
Intermediate Similarity 0.7167 NPC294741
Intermediate Similarity 0.7154 NPC231705
Intermediate Similarity 0.7143 NPC224527
Intermediate Similarity 0.7143 NPC475078
Intermediate Similarity 0.7143 NPC152097
Intermediate Similarity 0.7131 NPC238696
Intermediate Similarity 0.7122 NPC267237
Intermediate Similarity 0.712 NPC258056
Intermediate Similarity 0.712 NPC71266
Intermediate Similarity 0.712 NPC58865
Intermediate Similarity 0.7119 NPC274678
Intermediate Similarity 0.7111 NPC318965
Intermediate Similarity 0.7107 NPC477685
Intermediate Similarity 0.7107 NPC12221
Intermediate Similarity 0.7099 NPC283760
Intermediate Similarity 0.7099 NPC43275
Intermediate Similarity 0.7097 NPC151477
Intermediate Similarity 0.7097 NPC142297
Intermediate Similarity 0.7094 NPC271440
Intermediate Similarity 0.7094 NPC210497
Intermediate Similarity 0.7094 NPC94139
Intermediate Similarity 0.7094 NPC147284
Intermediate Similarity 0.7094 NPC162314
Intermediate Similarity 0.7094 NPC306884
Intermediate Similarity 0.7094 NPC3358
Intermediate Similarity 0.7087 NPC166995
Intermediate Similarity 0.7087 NPC46940
Intermediate Similarity 0.7083 NPC260775
Intermediate Similarity 0.7083 NPC125732
Intermediate Similarity 0.708 NPC271808
Intermediate Similarity 0.7073 NPC47284
Intermediate Similarity 0.7063 NPC474149
Intermediate Similarity 0.7059 NPC33168
Intermediate Similarity 0.7054 NPC222982
Intermediate Similarity 0.7054 NPC317254
Intermediate Similarity 0.7049 NPC168393
Intermediate Similarity 0.7049 NPC168829
Intermediate Similarity 0.7049 NPC235762
Intermediate Similarity 0.7049 NPC471228
Intermediate Similarity 0.7049 NPC233827
Intermediate Similarity 0.7043 NPC27974
Intermediate Similarity 0.7034 NPC245187
Intermediate Similarity 0.7034 NPC151715
Intermediate Similarity 0.7034 NPC128062
Intermediate Similarity 0.7031 NPC261343
Intermediate Similarity 0.7031 NPC715
Intermediate Similarity 0.7031 NPC117846
Intermediate Similarity 0.7025 NPC174911
Intermediate Similarity 0.7025 NPC129373
Intermediate Similarity 0.7025 NPC12931
Intermediate Similarity 0.7025 NPC48730
Intermediate Similarity 0.7025 NPC130756
Intermediate Similarity 0.7025 NPC248396
Intermediate Similarity 0.7025 NPC70677
Intermediate Similarity 0.7018 NPC155393
Intermediate Similarity 0.7016 NPC53740
Intermediate Similarity 0.7008 NPC163674
Intermediate Similarity 0.7008 NPC95716
Intermediate Similarity 0.7 NPC32674
Remote Similarity 0.6992 NPC475225
Remote Similarity 0.6992 NPC241891
Remote Similarity 0.6992 NPC323810
Remote Similarity 0.6992 NPC288411
Remote Similarity 0.6992 NPC102216
Remote Similarity 0.6984 NPC314187
Remote Similarity 0.6977 NPC118202
Remote Similarity 0.6977 NPC195922
Remote Similarity 0.6975 NPC26244
Remote Similarity 0.696 NPC204901
Remote Similarity 0.696 NPC158253
Remote Similarity 0.696 NPC232523
Remote Similarity 0.696 NPC320439
Remote Similarity 0.696 NPC474352
Remote Similarity 0.6957 NPC407
Remote Similarity 0.6957 NPC307235
Remote Similarity 0.6953 NPC146422
Remote Similarity 0.6953 NPC250323
Remote Similarity 0.6949 NPC29373
Remote Similarity 0.6935 NPC292452
Remote Similarity 0.6935 NPC134829
Remote Similarity 0.6935 NPC138942
Remote Similarity 0.6935 NPC37802
Remote Similarity 0.693 NPC286904
Remote Similarity 0.693 NPC150837
Remote Similarity 0.6929 NPC132720
Remote Similarity 0.6923 NPC214988
Remote Similarity 0.6923 NPC84999
Remote Similarity 0.6923 NPC246760
Remote Similarity 0.6917 NPC292730
Remote Similarity 0.6917 NPC82664
Remote Similarity 0.6917 NPC216520
Remote Similarity 0.6917 NPC132271
Remote Similarity 0.6917 NPC473388
Remote Similarity 0.6911 NPC178902
Remote Similarity 0.6911 NPC108497
Remote Similarity 0.6905 NPC11554
Remote Similarity 0.6899 NPC23804
Remote Similarity 0.6899 NPC322239
Remote Similarity 0.6891 NPC152415
Remote Similarity 0.688 NPC271274
Remote Similarity 0.688 NPC201662
Remote Similarity 0.688 NPC155072
Remote Similarity 0.688 NPC54765
Remote Similarity 0.688 NPC470700
Remote Similarity 0.688 NPC39664
Remote Similarity 0.688 NPC21594
Remote Similarity 0.688 NPC310456
Remote Similarity 0.688 NPC99836
Remote Similarity 0.688 NPC302681
Remote Similarity 0.688 NPC118286
Remote Similarity 0.688 NPC67250
Remote Similarity 0.688 NPC109691
Remote Similarity 0.688 NPC12640
Remote Similarity 0.688 NPC39097
Remote Similarity 0.6875 NPC151537
Remote Similarity 0.6875 NPC225679
Remote Similarity 0.6875 NPC470770
Remote Similarity 0.6875 NPC77772
Remote Similarity 0.6875 NPC260323
Remote Similarity 0.6875 NPC476632
Remote Similarity 0.6875 NPC266937
Remote Similarity 0.6875 NPC165770
Remote Similarity 0.6875 NPC227553
Remote Similarity 0.6875 NPC176279
Remote Similarity 0.6875 NPC4493
Remote Similarity 0.6864 NPC45040
Remote Similarity 0.686 NPC225464
Remote Similarity 0.686 NPC291789
Remote Similarity 0.6857 NPC326966
Remote Similarity 0.6855 NPC218879
Remote Similarity 0.6855 NPC227458
Remote Similarity 0.6855 NPC244513
Remote Similarity 0.6853 NPC126637
Remote Similarity 0.685 NPC299568
Remote Similarity 0.685 NPC316052
Remote Similarity 0.685 NPC186385
Remote Similarity 0.6846 NPC142599
Remote Similarity 0.6838 NPC177420
Remote Similarity 0.6838 NPC280347
Remote Similarity 0.6835 NPC471306
Remote Similarity 0.6835 NPC471321
Remote Similarity 0.6835 NPC325651
Remote Similarity 0.6829 NPC51015
Remote Similarity 0.6829 NPC100340
Remote Similarity 0.6829 NPC143659
Remote Similarity 0.6828 NPC477838
Remote Similarity 0.6828 NPC477837
Remote Similarity 0.6828 NPC168861
Remote Similarity 0.6825 NPC66834
Remote Similarity 0.6825 NPC54844
Remote Similarity 0.6822 NPC177962
Remote Similarity 0.6822 NPC43525
Remote Similarity 0.6822 NPC62867
Remote Similarity 0.6818 NPC470760
Remote Similarity 0.6818 NPC299180
Remote Similarity 0.6814 NPC146703
Remote Similarity 0.6809 NPC130595
Remote Similarity 0.6809 NPC93882
Remote Similarity 0.6807 NPC55903

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  280.13
ALogP  -0.9457
MLogP  2.67
XLogP  4.037
HDA  4
HBD  5
Rotatable Bonds  7
TPSA  119.97
RO5 Violation  0