Drug Information

Drug ID:  NPD3532
Drug Name:  Reboxetine
Molecular Formula:  C19H23NO3
Canonical SMILES:  CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCCNC1
Standard InCHI:  InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1
Standard InCHIKey:  CBQGYUDMJHNJBX-RTBURBONSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD3532

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 0.8462 NPC328267
Intermediate Similarity 0.8333 NPC136112
Intermediate Similarity 0.8333 NPC141739
Intermediate Similarity 0.8333 NPC320242
Intermediate Similarity 0.8201 NPC318591
Intermediate Similarity 0.8201 NPC231163
Intermediate Similarity 0.8106 NPC298486
Intermediate Similarity 0.8041 NPC206372
Intermediate Similarity 0.8041 NPC203424
Intermediate Similarity 0.7971 NPC247018
Intermediate Similarity 0.7971 NPC307123
Intermediate Similarity 0.7971 NPC97870
Intermediate Similarity 0.7786 NPC120075
Intermediate Similarity 0.7786 NPC160692
Intermediate Similarity 0.7778 NPC255253
Intermediate Similarity 0.7778 NPC323204
Intermediate Similarity 0.7752 NPC26524
Intermediate Similarity 0.7718 NPC207824
Intermediate Similarity 0.7718 NPC60538
Intermediate Similarity 0.7717 NPC24777
Intermediate Similarity 0.7714 NPC118419
Intermediate Similarity 0.7692 NPC253429
Intermediate Similarity 0.7681 NPC172403
Intermediate Similarity 0.7656 NPC95977
Intermediate Similarity 0.7655 NPC204546
Intermediate Similarity 0.7632 NPC477564
Intermediate Similarity 0.7632 NPC2295
Intermediate Similarity 0.763 NPC211992
Intermediate Similarity 0.7616 NPC76213
Intermediate Similarity 0.7616 NPC277669
Intermediate Similarity 0.7613 NPC158900
Intermediate Similarity 0.7586 NPC314682
Intermediate Similarity 0.7584 NPC115144
Intermediate Similarity 0.7584 NPC277857
Intermediate Similarity 0.7571 NPC262641
Intermediate Similarity 0.7552 NPC11147
Intermediate Similarity 0.7534 NPC213206
Intermediate Similarity 0.7534 NPC474915
Intermediate Similarity 0.7534 NPC328750
Intermediate Similarity 0.7534 NPC188163
Intermediate Similarity 0.7516 NPC475393
Intermediate Similarity 0.7482 NPC301713
Intermediate Similarity 0.7481 NPC263835
Intermediate Similarity 0.745 NPC130926
Intermediate Similarity 0.7448 NPC193528
Intermediate Similarity 0.7447 NPC160193
Intermediate Similarity 0.7436 NPC329640
Intermediate Similarity 0.7422 NPC186469
Intermediate Similarity 0.7419 NPC126519
Intermediate Similarity 0.7419 NPC170503
Intermediate Similarity 0.7419 NPC203784
Intermediate Similarity 0.7402 NPC42383
Intermediate Similarity 0.7397 NPC299583
Intermediate Similarity 0.7394 NPC329595
Intermediate Similarity 0.7394 NPC326599
Intermediate Similarity 0.7391 NPC13020
Intermediate Similarity 0.7391 NPC217277
Intermediate Similarity 0.7391 NPC211218
Intermediate Similarity 0.7391 NPC140359
Intermediate Similarity 0.7379 NPC167944
Intermediate Similarity 0.7379 NPC42793
Intermediate Similarity 0.7379 NPC231884
Intermediate Similarity 0.7364 NPC97811
Intermediate Similarity 0.7355 NPC187022
Intermediate Similarity 0.7355 NPC80129
Intermediate Similarity 0.7353 NPC321133
Intermediate Similarity 0.7351 NPC210437
Intermediate Similarity 0.7351 NPC16107
Intermediate Similarity 0.7351 NPC476151
Intermediate Similarity 0.7351 NPC106295
Intermediate Similarity 0.7351 NPC476144
Intermediate Similarity 0.7351 NPC51957
Intermediate Similarity 0.7347 NPC212850
Intermediate Similarity 0.7347 NPC189724
Intermediate Similarity 0.7347 NPC83289
Intermediate Similarity 0.7344 NPC326801
Intermediate Similarity 0.7338 NPC105513
Intermediate Similarity 0.7333 NPC185838
Intermediate Similarity 0.7329 NPC160607
Intermediate Similarity 0.7329 NPC41473
Intermediate Similarity 0.7329 NPC312770
Intermediate Similarity 0.7329 NPC14600
Intermediate Similarity 0.7329 NPC204848
Intermediate Similarity 0.7319 NPC261661
Intermediate Similarity 0.7319 NPC71090
Intermediate Similarity 0.7315 NPC136860
Intermediate Similarity 0.7315 NPC476567
Intermediate Similarity 0.7315 NPC128019
Intermediate Similarity 0.7312 NPC474858
Intermediate Similarity 0.7308 NPC180756
Intermediate Similarity 0.7308 NPC323443
Intermediate Similarity 0.7303 NPC470935
Intermediate Similarity 0.7303 NPC471032
Intermediate Similarity 0.7303 NPC7467
Intermediate Similarity 0.7287 NPC258171
Intermediate Similarity 0.7279 NPC231572
Intermediate Similarity 0.7273 NPC114102
Intermediate Similarity 0.7267 NPC247298
Intermediate Similarity 0.7267 NPC294249
Intermediate Similarity 0.7266 NPC279379
Intermediate Similarity 0.7255 NPC103379
Intermediate Similarity 0.7255 NPC477565
Intermediate Similarity 0.7254 NPC155838
Intermediate Similarity 0.7254 NPC31707
Intermediate Similarity 0.7246 NPC290451
Intermediate Similarity 0.7246 NPC127389
Intermediate Similarity 0.7239 NPC475215
Intermediate Similarity 0.7239 NPC47194
Intermediate Similarity 0.7239 NPC108434
Intermediate Similarity 0.7237 NPC191376
Intermediate Similarity 0.7237 NPC144863
Intermediate Similarity 0.7237 NPC179825
Intermediate Similarity 0.7237 NPC95075
Intermediate Similarity 0.7237 NPC321505
Intermediate Similarity 0.7237 NPC90844
Intermediate Similarity 0.7237 NPC253883
Intermediate Similarity 0.7229 NPC267408
Intermediate Similarity 0.7226 NPC114124
Intermediate Similarity 0.7222 NPC316797
Intermediate Similarity 0.7222 NPC214869
Intermediate Similarity 0.7218 NPC165106
Intermediate Similarity 0.7214 NPC109822
Intermediate Similarity 0.7214 NPC94276
Intermediate Similarity 0.7214 NPC48990
Intermediate Similarity 0.7214 NPC62101
Intermediate Similarity 0.7214 NPC95733
Intermediate Similarity 0.7214 NPC114901
Intermediate Similarity 0.7214 NPC293701
Intermediate Similarity 0.7211 NPC252107
Intermediate Similarity 0.7208 NPC274026
Intermediate Similarity 0.7206 NPC474214
Intermediate Similarity 0.7205 NPC329717
Intermediate Similarity 0.7203 NPC86030
Intermediate Similarity 0.7203 NPC195749
Intermediate Similarity 0.7203 NPC52029
Intermediate Similarity 0.7203 NPC5851
Intermediate Similarity 0.7203 NPC35961
Intermediate Similarity 0.72 NPC313918
Intermediate Similarity 0.7197 NPC160931
Intermediate Similarity 0.7197 NPC247639
Intermediate Similarity 0.7197 NPC21890
Intermediate Similarity 0.7197 NPC25084
Intermediate Similarity 0.7197 NPC37205
Intermediate Similarity 0.7192 NPC209195
Intermediate Similarity 0.7192 NPC13826
Intermediate Similarity 0.719 NPC135538
Intermediate Similarity 0.719 NPC147390
Intermediate Similarity 0.719 NPC24233
Intermediate Similarity 0.719 NPC428
Intermediate Similarity 0.719 NPC475959
Intermediate Similarity 0.719 NPC476571
Intermediate Similarity 0.719 NPC246587
Intermediate Similarity 0.7188 NPC293871
Intermediate Similarity 0.7188 NPC124433
Intermediate Similarity 0.7185 NPC81067
Intermediate Similarity 0.7185 NPC9341
Intermediate Similarity 0.7183 NPC291847
Intermediate Similarity 0.7179 NPC233926
Intermediate Similarity 0.7174 NPC318357
Intermediate Similarity 0.7174 NPC472596
Intermediate Similarity 0.7171 NPC473934
Intermediate Similarity 0.7171 NPC245974
Intermediate Similarity 0.7163 NPC194519
Intermediate Similarity 0.7163 NPC29477
Intermediate Similarity 0.7153 NPC43275
Intermediate Similarity 0.7153 NPC474320
Intermediate Similarity 0.7153 NPC256369
Intermediate Similarity 0.7143 NPC219162
Intermediate Similarity 0.7143 NPC99078
Intermediate Similarity 0.7143 NPC92541
Intermediate Similarity 0.7143 NPC307020
Intermediate Similarity 0.7143 NPC182119
Intermediate Similarity 0.7143 NPC165646
Intermediate Similarity 0.7133 NPC72529
Intermediate Similarity 0.7132 NPC86947
Intermediate Similarity 0.7126 NPC243454
Intermediate Similarity 0.7126 NPC475479
Intermediate Similarity 0.7123 NPC274441
Intermediate Similarity 0.7122 NPC126935
Intermediate Similarity 0.7122 NPC312713
Intermediate Similarity 0.7122 NPC172676
Intermediate Similarity 0.7122 NPC216929
Intermediate Similarity 0.7122 NPC57268
Intermediate Similarity 0.7122 NPC65933
Intermediate Similarity 0.7115 NPC82285
Intermediate Similarity 0.7115 NPC133011
Intermediate Similarity 0.7115 NPC148898
Intermediate Similarity 0.7113 NPC191037
Intermediate Similarity 0.7113 NPC58607
Intermediate Similarity 0.7113 NPC178284
Intermediate Similarity 0.7111 NPC10286
Intermediate Similarity 0.7111 NPC213
Intermediate Similarity 0.7111 NPC473264
Intermediate Similarity 0.7111 NPC475815
Intermediate Similarity 0.7107 NPC59028
Intermediate Similarity 0.7107 NPC92191
Intermediate Similarity 0.7105 NPC110337
Intermediate Similarity 0.7099 NPC86144
Intermediate Similarity 0.7099 NPC476573
Intermediate Similarity 0.7099 NPC304659

Drug Structure

External Identifiers

TTD   DAP000720
DrugBank   DB00234
ChEMBL   CHEMBL383921
IUPHAR/BPS  
PharmaGKB   PA144614921
KEGG Drug  
PubChem CID  
ChEBI   135342
CAS Number  71620-89-8

Drug Properties

Molecular Weight  313.17
ALogP  -0.596
MLogP  3.11
XLogP  4.527
HDA  2
HBD  1
Rotatable Bonds  7
TPSA  39.72
RO5 Violation  0