Drug Information

Drug ID:  NPD9587
Drug Name:  
Molecular Formula:  C9H13FN2O3S
Canonical SMILES:  NC[C@@H](c1cc(ccc1F)NS(=O)(=O)C)O
Standard InCHI:  InChI=1S/C9H13FN2O3S/c1-16(14,15)12-6-2-3-8(10)7(4-6)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3/t9-/m0/s1
Standard InCHIKey:  XYLJNMCMDOOJRW-VIFPVBQESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9587

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 0.7627 NPC164514
Intermediate Similarity 0.7627 NPC226096
Intermediate Similarity 0.7627 NPC108606
Intermediate Similarity 0.7627 NPC290515
Intermediate Similarity 0.7627 NPC303611
Intermediate Similarity 0.7521 NPC215351
Intermediate Similarity 0.7521 NPC20142
Intermediate Similarity 0.7364 NPC222982
Intermediate Similarity 0.7317 NPC304761
Intermediate Similarity 0.7317 NPC147000
Intermediate Similarity 0.7317 NPC150254
Intermediate Similarity 0.7317 NPC226778
Intermediate Similarity 0.7295 NPC327226
Intermediate Similarity 0.728 NPC37584
Intermediate Similarity 0.705 NPC101372
Remote Similarity 0.694 NPC229353
Remote Similarity 0.6935 NPC228400
Remote Similarity 0.6935 NPC214200
Remote Similarity 0.6913 NPC470824
Remote Similarity 0.6899 NPC290566
Remote Similarity 0.6899 NPC145638
Remote Similarity 0.6828 NPC159589
Remote Similarity 0.6809 NPC197680
Remote Similarity 0.6809 NPC259098
Remote Similarity 0.6783 NPC313466
Remote Similarity 0.6716 NPC213
Remote Similarity 0.6716 NPC10286
Remote Similarity 0.6716 NPC101139
Remote Similarity 0.6714 NPC325013
Remote Similarity 0.6667 NPC476687
Remote Similarity 0.6667 NPC147957
Remote Similarity 0.6667 NPC476685
Remote Similarity 0.6667 NPC476689
Remote Similarity 0.6642 NPC205652
Remote Similarity 0.6642 NPC470550
Remote Similarity 0.6618 NPC137096
Remote Similarity 0.6594 NPC326232
Remote Similarity 0.6562 NPC178681
Remote Similarity 0.6535 NPC70201
Remote Similarity 0.6533 NPC314113
Remote Similarity 0.6528 NPC226662
Remote Similarity 0.6513 NPC472103
Remote Similarity 0.6496 NPC103326
Remote Similarity 0.6496 NPC329319
Remote Similarity 0.6496 NPC99394
Remote Similarity 0.6496 NPC87299
Remote Similarity 0.6475 NPC130931
Remote Similarity 0.6475 NPC150323
Remote Similarity 0.6474 NPC322283
Remote Similarity 0.6463 NPC253476
Remote Similarity 0.6462 NPC211551
Remote Similarity 0.6457 NPC125732
Remote Similarity 0.6434 NPC311660
Remote Similarity 0.6434 NPC68055
Remote Similarity 0.641 NPC117180
Remote Similarity 0.6406 NPC29601
Remote Similarity 0.6391 NPC292758
Remote Similarity 0.6391 NPC24777
Remote Similarity 0.6391 NPC65855
Remote Similarity 0.6389 NPC307437
Remote Similarity 0.6389 NPC58827
Remote Similarity 0.6389 NPC72473
Remote Similarity 0.6387 NPC304538
Remote Similarity 0.6371 NPC265521
Remote Similarity 0.6364 NPC76327
Remote Similarity 0.6364 NPC474479
Remote Similarity 0.6364 NPC211237
Remote Similarity 0.6357 NPC115627
Remote Similarity 0.6357 NPC169207
Remote Similarity 0.6357 NPC118522
Remote Similarity 0.6333 NPC287358
Remote Similarity 0.6324 NPC474544
Remote Similarity 0.6324 NPC1986
Remote Similarity 0.6319 NPC139506
Remote Similarity 0.6319 NPC292143
Remote Similarity 0.6316 NPC43477
Remote Similarity 0.6294 NPC226794
Remote Similarity 0.6291 NPC319645
Remote Similarity 0.6286 NPC283760
Remote Similarity 0.6284 NPC208757
Remote Similarity 0.6275 NPC472241
Remote Similarity 0.6269 NPC172046
Remote Similarity 0.6269 NPC255721
Remote Similarity 0.626 NPC173991
Remote Similarity 0.626 NPC256838
Remote Similarity 0.625 NPC181526
Remote Similarity 0.625 NPC314252
Remote Similarity 0.625 NPC205946
Remote Similarity 0.6225 NPC159722
Remote Similarity 0.6225 NPC316574
Remote Similarity 0.6218 NPC259678
Remote Similarity 0.621 NPC78154
Remote Similarity 0.619 NPC471309
Remote Similarity 0.619 NPC477432
Remote Similarity 0.619 NPC476483
Remote Similarity 0.6187 NPC106551
Remote Similarity 0.6187 NPC281686
Remote Similarity 0.6187 NPC188867
Remote Similarity 0.6184 NPC181527
Remote Similarity 0.6179 NPC30445
Remote Similarity 0.6167 NPC172984
Remote Similarity 0.6164 NPC323775
Remote Similarity 0.6164 NPC322366
Remote Similarity 0.6164 NPC236347
Remote Similarity 0.6159 NPC85651
Remote Similarity 0.6159 NPC72291
Remote Similarity 0.6154 NPC472242
Remote Similarity 0.6149 NPC314098
Remote Similarity 0.6144 NPC472243
Remote Similarity 0.6142 NPC58674
Remote Similarity 0.6136 NPC194390
Remote Similarity 0.6136 NPC224610
Remote Similarity 0.6136 NPC113326
Remote Similarity 0.6136 NPC88267
Remote Similarity 0.6133 NPC184437
Remote Similarity 0.6131 NPC146422
Remote Similarity 0.6131 NPC83241
Remote Similarity 0.6129 NPC1793
Remote Similarity 0.6122 NPC122235
Remote Similarity 0.6121 NPC476118
Remote Similarity 0.6119 NPC186469
Remote Similarity 0.6118 NPC166667
Remote Similarity 0.6111 NPC108800
Remote Similarity 0.6103 NPC9336
Remote Similarity 0.6101 NPC241392
Remote Similarity 0.6098 NPC262295
Remote Similarity 0.6096 NPC250476
Remote Similarity 0.6093 NPC173295
Remote Similarity 0.608 NPC191444
Remote Similarity 0.6074 NPC469428
Remote Similarity 0.6074 NPC97811
Remote Similarity 0.6071 NPC2265
Remote Similarity 0.6068 NPC66655
Remote Similarity 0.6065 NPC470090
Remote Similarity 0.6063 NPC325292
Remote Similarity 0.6063 NPC138117
Remote Similarity 0.6061 NPC178902
Remote Similarity 0.6059 NPC95412
Remote Similarity 0.6056 NPC239697
Remote Similarity 0.6051 NPC477556
Remote Similarity 0.6048 NPC111233
Remote Similarity 0.6048 NPC297532
Remote Similarity 0.6048 NPC238430
Remote Similarity 0.6047 NPC122493
Remote Similarity 0.6047 NPC293628
Remote Similarity 0.6047 NPC10781
Remote Similarity 0.6043 NPC118202
Remote Similarity 0.6031 NPC155847
Remote Similarity 0.6031 NPC289381
Remote Similarity 0.6027 NPC474926
Remote Similarity 0.6026 NPC91615
Remote Similarity 0.6016 NPC93843
Remote Similarity 0.6013 NPC472100
Remote Similarity 0.6 NPC225381
Remote Similarity 0.6 NPC315403
Remote Similarity 0.6 NPC317254
Remote Similarity 0.6 NPC176858
Remote Similarity 0.6 NPC326599
Remote Similarity 0.6 NPC329595
Remote Similarity 0.6 NPC313791
Remote Similarity 0.6 NPC470877
Remote Similarity 0.6 NPC44836
Remote Similarity 0.6 NPC133050
Remote Similarity 0.6 NPC231862
Remote Similarity 0.5987 NPC323798
Remote Similarity 0.5987 NPC311330
Remote Similarity 0.5986 NPC317784
Remote Similarity 0.5986 NPC142638
Remote Similarity 0.5986 NPC314992
Remote Similarity 0.5986 NPC85276
Remote Similarity 0.5975 NPC254798
Remote Similarity 0.5971 NPC322735
Remote Similarity 0.5971 NPC264782
Remote Similarity 0.5971 NPC26524
Remote Similarity 0.597 NPC42383
Remote Similarity 0.597 NPC472919
Remote Similarity 0.5969 NPC313650
Remote Similarity 0.5968 NPC198747
Remote Similarity 0.5959 NPC307020
Remote Similarity 0.5952 NPC209764
Remote Similarity 0.5952 NPC159178
Remote Similarity 0.5952 NPC74936
Remote Similarity 0.5952 NPC182131
Remote Similarity 0.5952 NPC78041
Remote Similarity 0.5952 NPC471307
Remote Similarity 0.5952 NPC141139
Remote Similarity 0.5952 NPC121872
Remote Similarity 0.5948 NPC122542
Remote Similarity 0.5948 NPC64205
Remote Similarity 0.5944 NPC14950
Remote Similarity 0.5942 NPC269340
Remote Similarity 0.5942 NPC21890
Remote Similarity 0.5941 NPC310894
Remote Similarity 0.5935 NPC242933
Remote Similarity 0.5932 NPC98269
Remote Similarity 0.5932 NPC325662
Remote Similarity 0.5931 NPC474862
Remote Similarity 0.5931 NPC27581
Remote Similarity 0.5928 NPC189116
Remote Similarity 0.5928 NPC102423

Drug Structure

External Identifiers

TTD   DIB016750
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9838763
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  248.06
ALogP  -1.6035
MLogP  1.68
XLogP  -0.05
HDA  5
HBD  3
Rotatable Bonds  8
TPSA  100.8
RO5 Violation  0