Drug Information

Drug ID:  NPD4199
Drug Name:  Ecabet
Molecular Formula:  C20H28O5S
Canonical SMILES:  OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)O)C
Standard InCHI:  InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1
Standard InCHIKey:  IWCWQNVIUXZOMJ-MISYRCLQSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4199

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 0.8142 NPC133809
Intermediate Similarity 0.8142 NPC128248
Intermediate Similarity 0.8142 NPC136810
Intermediate Similarity 0.7826 NPC225079
Intermediate Similarity 0.7797 NPC94751
Intermediate Similarity 0.7797 NPC142326
Intermediate Similarity 0.7739 NPC221825
Intermediate Similarity 0.7565 NPC226041
Intermediate Similarity 0.7541 NPC95126
Intermediate Similarity 0.7541 NPC475002
Intermediate Similarity 0.7438 NPC21929
Intermediate Similarity 0.7419 NPC93287
Intermediate Similarity 0.7417 NPC471186
Intermediate Similarity 0.7323 NPC212891
Intermediate Similarity 0.7302 NPC221275
Intermediate Similarity 0.7236 NPC475006
Intermediate Similarity 0.7227 NPC264728
Intermediate Similarity 0.7222 NPC471721
Intermediate Similarity 0.7154 NPC202015
Intermediate Similarity 0.7132 NPC45794
Intermediate Similarity 0.713 NPC86987
Intermediate Similarity 0.712 NPC265513
Intermediate Similarity 0.7109 NPC9274
Intermediate Similarity 0.7063 NPC280789
Intermediate Similarity 0.7063 NPC471188
Intermediate Similarity 0.7063 NPC471189
Intermediate Similarity 0.7059 NPC120393
Intermediate Similarity 0.7034 NPC469893
Remote Similarity 0.6992 NPC369
Remote Similarity 0.6992 NPC167323
Remote Similarity 0.6992 NPC293831
Remote Similarity 0.6992 NPC269923
Remote Similarity 0.6983 NPC220596
Remote Similarity 0.6975 NPC469892
Remote Similarity 0.6975 NPC469891
Remote Similarity 0.6975 NPC469890
Remote Similarity 0.697 NPC234337
Remote Similarity 0.697 NPC183339
Remote Similarity 0.697 NPC133389
Remote Similarity 0.6957 NPC298115
Remote Similarity 0.6953 NPC294458
Remote Similarity 0.6949 NPC172925
Remote Similarity 0.6935 NPC244933
Remote Similarity 0.6935 NPC85560
Remote Similarity 0.6923 NPC105141
Remote Similarity 0.6923 NPC242764
Remote Similarity 0.6911 NPC329282
Remote Similarity 0.6899 NPC215419
Remote Similarity 0.6897 NPC86670
Remote Similarity 0.6897 NPC70940
Remote Similarity 0.6897 NPC274455
Remote Similarity 0.6889 NPC85511
Remote Similarity 0.6875 NPC470253
Remote Similarity 0.6866 NPC249340
Remote Similarity 0.6866 NPC162935
Remote Similarity 0.6838 NPC125226
Remote Similarity 0.6829 NPC247976
Remote Similarity 0.6818 NPC254233
Remote Similarity 0.68 NPC37914
Remote Similarity 0.68 NPC100767
Remote Similarity 0.6797 NPC66208
Remote Similarity 0.6767 NPC42657
Remote Similarity 0.6765 NPC328107
Remote Similarity 0.6744 NPC143768
Remote Similarity 0.6744 NPC477475
Remote Similarity 0.6744 NPC477476
Remote Similarity 0.6739 NPC253681
Remote Similarity 0.6726 NPC44830
Remote Similarity 0.6724 NPC329064
Remote Similarity 0.6694 NPC329556
Remote Similarity 0.6694 NPC324602
Remote Similarity 0.6691 NPC115797
Remote Similarity 0.6691 NPC51448
Remote Similarity 0.6667 NPC218855
Remote Similarity 0.6667 NPC241001
Remote Similarity 0.6667 NPC267704
Remote Similarity 0.6667 NPC21216
Remote Similarity 0.6642 NPC476645
Remote Similarity 0.6641 NPC186933
Remote Similarity 0.664 NPC472222
Remote Similarity 0.664 NPC472221
Remote Similarity 0.6638 NPC322387
Remote Similarity 0.6617 NPC323440
Remote Similarity 0.6617 NPC222968
Remote Similarity 0.6617 NPC80605
Remote Similarity 0.6612 NPC185208
Remote Similarity 0.6612 NPC219573
Remote Similarity 0.6569 NPC121168
Remote Similarity 0.6569 NPC182333
Remote Similarity 0.6569 NPC273336
Remote Similarity 0.6565 NPC234637
Remote Similarity 0.6565 NPC130591
Remote Similarity 0.6562 NPC318327
Remote Similarity 0.656 NPC19856
Remote Similarity 0.6557 NPC477767
Remote Similarity 0.6557 NPC239185
Remote Similarity 0.6557 NPC265220
Remote Similarity 0.6547 NPC100402
Remote Similarity 0.6547 NPC9180
Remote Similarity 0.6541 NPC469843
Remote Similarity 0.6541 NPC158157
Remote Similarity 0.6538 NPC292834
Remote Similarity 0.6532 NPC476993
Remote Similarity 0.6522 NPC307139
Remote Similarity 0.6522 NPC318067
Remote Similarity 0.6522 NPC77691
Remote Similarity 0.6504 NPC134882
Remote Similarity 0.65 NPC323420
Remote Similarity 0.6489 NPC471481
Remote Similarity 0.6484 NPC112903
Remote Similarity 0.6471 NPC478121
Remote Similarity 0.6471 NPC26224
Remote Similarity 0.6462 NPC133308
Remote Similarity 0.646 NPC127343
Remote Similarity 0.6449 NPC11250
Remote Similarity 0.6444 NPC318173
Remote Similarity 0.6444 NPC472697
Remote Similarity 0.6444 NPC472698
Remote Similarity 0.6423 NPC32322
Remote Similarity 0.6423 NPC259703
Remote Similarity 0.6423 NPC164852
Remote Similarity 0.6412 NPC186128
Remote Similarity 0.6406 NPC83409
Remote Similarity 0.6406 NPC185763
Remote Similarity 0.6403 NPC12881
Remote Similarity 0.6403 NPC473938
Remote Similarity 0.6403 NPC471187
Remote Similarity 0.6403 NPC140118
Remote Similarity 0.64 NPC469481
Remote Similarity 0.64 NPC109514
Remote Similarity 0.6391 NPC93181
Remote Similarity 0.6391 NPC217111
Remote Similarity 0.6383 NPC190849
Remote Similarity 0.6383 NPC5486
Remote Similarity 0.6383 NPC171007
Remote Similarity 0.6378 NPC56168
Remote Similarity 0.6377 NPC154696
Remote Similarity 0.6371 NPC75724
Remote Similarity 0.6371 NPC271475
Remote Similarity 0.637 NPC293454
Remote Similarity 0.637 NPC152812
Remote Similarity 0.6364 NPC131684
Remote Similarity 0.6364 NPC306977
Remote Similarity 0.6364 NPC242957
Remote Similarity 0.6364 NPC206414
Remote Similarity 0.6364 NPC287055
Remote Similarity 0.6357 NPC472979
Remote Similarity 0.6357 NPC249811
Remote Similarity 0.6357 NPC27252
Remote Similarity 0.6357 NPC181334
Remote Similarity 0.635 NPC472680
Remote Similarity 0.635 NPC472679
Remote Similarity 0.635 NPC190501
Remote Similarity 0.635 NPC318552
Remote Similarity 0.6349 NPC475978
Remote Similarity 0.6349 NPC474820
Remote Similarity 0.6349 NPC304873
Remote Similarity 0.6345 NPC159811
Remote Similarity 0.6336 NPC474057
Remote Similarity 0.6331 NPC176208
Remote Similarity 0.6328 NPC243601
Remote Similarity 0.6328 NPC105899
Remote Similarity 0.6324 NPC328694
Remote Similarity 0.632 NPC54647
Remote Similarity 0.632 NPC7435
Remote Similarity 0.6316 NPC326664
Remote Similarity 0.6312 NPC275576
Remote Similarity 0.6312 NPC137750
Remote Similarity 0.6312 NPC470765
Remote Similarity 0.6312 NPC137416
Remote Similarity 0.6312 NPC470816
Remote Similarity 0.6308 NPC470252
Remote Similarity 0.6308 NPC149455
Remote Similarity 0.6308 NPC64642
Remote Similarity 0.6308 NPC472982
Remote Similarity 0.6304 NPC476234
Remote Similarity 0.6304 NPC472981
Remote Similarity 0.6301 NPC49742
Remote Similarity 0.6299 NPC255676
Remote Similarity 0.6293 NPC285773
Remote Similarity 0.6286 NPC275145
Remote Similarity 0.6284 NPC472308
Remote Similarity 0.6277 NPC204784
Remote Similarity 0.6276 NPC243305
Remote Similarity 0.6276 NPC258073
Remote Similarity 0.627 NPC94487
Remote Similarity 0.6269 NPC476357
Remote Similarity 0.6268 NPC470753
Remote Similarity 0.6268 NPC473220
Remote Similarity 0.6268 NPC169913
Remote Similarity 0.626 NPC260233
Remote Similarity 0.6259 NPC213122
Remote Similarity 0.6259 NPC27394
Remote Similarity 0.6259 NPC18785
Remote Similarity 0.6259 NPC253627
Remote Similarity 0.625 NPC475138
Remote Similarity 0.6241 NPC295664
Remote Similarity 0.6241 NPC469547
Remote Similarity 0.624 NPC49994
Remote Similarity 0.6231 NPC472980

Drug Structure

External Identifiers

TTD   DNAP001435
DrugBank   DB05265
ChEMBL   CHEMBL2104585
IUPHAR/BPS  
PharmaGKB   PA165958350
KEGG Drug   D07885
PubChem CID   65781
ChEBI   135593
CAS Number  33159-27-2

Drug Properties

Molecular Weight  380.17
ALogP  0.3599
MLogP  3
XLogP  4.899
HDA  5
HBD  2
Rotatable Bonds  9
TPSA  100.05
RO5 Violation  0