Drug Information

Drug ID:  NPD4584
Drug Name:  
Molecular Formula:  C21H25NO4
Canonical SMILES:  COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC
Standard InCHI:  InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1
Standard InCHIKey:  AEQDJSLRWYMAQI-KRWDZBQOSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4584

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 1.0 NPC106295
High Similarity 1.0 NPC210437
High Similarity 1.0 NPC51957
High Similarity 1.0 NPC476144
High Similarity 1.0 NPC16107
High Similarity 0.9928 NPC7467
High Similarity 0.971 NPC128019
High Similarity 0.971 NPC136860
High Similarity 0.971 NPC476567
High Similarity 0.9565 NPC213206
High Similarity 0.9565 NPC188163
High Similarity 0.9565 NPC474915
High Similarity 0.9565 NPC328750
High Similarity 0.9517 NPC193949
High Similarity 0.9517 NPC184026
High Similarity 0.9517 NPC276588
High Similarity 0.9517 NPC2413
High Similarity 0.9517 NPC5238
High Similarity 0.9517 NPC39701
High Similarity 0.9517 NPC216459
High Similarity 0.9517 NPC138487
High Similarity 0.9517 NPC295691
High Similarity 0.9517 NPC189266
High Similarity 0.9517 NPC110416
High Similarity 0.9517 NPC249797
High Similarity 0.9517 NPC41178
High Similarity 0.9517 NPC54379
High Similarity 0.9517 NPC204828
High Similarity 0.9517 NPC278799
High Similarity 0.9517 NPC207757
High Similarity 0.9517 NPC172765
High Similarity 0.9517 NPC469817
High Similarity 0.9517 NPC127674
High Similarity 0.9493 NPC314682
High Similarity 0.9452 NPC146288
High Similarity 0.932 NPC234392
High Similarity 0.932 NPC31311
High Similarity 0.9301 NPC476151
High Similarity 0.9241 NPC192768
High Similarity 0.9241 NPC97221
High Similarity 0.9241 NPC151895
High Similarity 0.9241 NPC220858
High Similarity 0.9241 NPC88249
High Similarity 0.9178 NPC326316
High Similarity 0.9178 NPC81733
High Similarity 0.9172 NPC103379
High Similarity 0.9172 NPC477565
High Similarity 0.9161 NPC185838
High Similarity 0.9116 NPC210148
High Similarity 0.9116 NPC233029
High Similarity 0.9103 NPC147390
High Similarity 0.9103 NPC246587
High Similarity 0.9103 NPC135538
High Similarity 0.9103 NPC475959
High Similarity 0.9103 NPC428
High Similarity 0.9103 NPC24233
High Similarity 0.9103 NPC476571
High Similarity 0.9079 NPC238530
High Similarity 0.9079 NPC232514
High Similarity 0.9079 NPC276944
High Similarity 0.906 NPC25084
High Similarity 0.906 NPC247639
High Similarity 0.9041 NPC92541
High Similarity 0.9034 NPC191376
High Similarity 0.9034 NPC179825
High Similarity 0.9034 NPC321505
High Similarity 0.902 NPC264850
High Similarity 0.902 NPC13916
High Similarity 0.9 NPC476572
High Similarity 0.8993 NPC80129
High Similarity 0.8993 NPC325871
High Similarity 0.8993 NPC99659
High Similarity 0.8993 NPC187022
High Similarity 0.8954 NPC24465
High Similarity 0.8919 NPC476579
High Similarity 0.8919 NPC476568
High Similarity 0.8904 NPC144863
High Similarity 0.8897 NPC130926
High Similarity 0.8867 NPC93593
High Similarity 0.8841 NPC160193
High Similarity 0.8816 NPC111485
High Similarity 0.8816 NPC216816
High Similarity 0.8808 NPC203784
High Similarity 0.8808 NPC170503
High Similarity 0.8808 NPC126519
High Similarity 0.88 NPC2295
High Similarity 0.88 NPC477564
High Similarity 0.879 NPC317145
High Similarity 0.879 NPC10908
High Similarity 0.879 NPC76682
High Similarity 0.879 NPC198498
High Similarity 0.879 NPC276890
High Similarity 0.879 NPC115284
High Similarity 0.879 NPC317439
High Similarity 0.879 NPC63646
High Similarity 0.879 NPC227060
High Similarity 0.8784 NPC219162
High Similarity 0.8784 NPC207824
High Similarity 0.8784 NPC60538
High Similarity 0.8766 NPC475393
High Similarity 0.8758 NPC266753
High Similarity 0.8758 NPC166014
High Similarity 0.8758 NPC306902
High Similarity 0.8758 NPC27410
High Similarity 0.8758 NPC232924
High Similarity 0.8758 NPC160298
High Similarity 0.8758 NPC477559
High Similarity 0.8742 NPC244112
High Similarity 0.8734 NPC251580
High Similarity 0.8734 NPC2314
High Similarity 0.8734 NPC12424
High Similarity 0.8734 NPC41376
High Similarity 0.8734 NPC129518
High Similarity 0.8716 NPC130941
High Similarity 0.8696 NPC172403
High Similarity 0.8693 NPC477080
High Similarity 0.8671 NPC253429
High Similarity 0.8667 NPC76213
High Similarity 0.8667 NPC277669
High Similarity 0.8654 NPC476432
High Similarity 0.8654 NPC24264
High Similarity 0.8654 NPC250846
High Similarity 0.8654 NPC256012
High Similarity 0.8654 NPC42549
High Similarity 0.8654 NPC268503
High Similarity 0.8654 NPC240841
High Similarity 0.8654 NPC317272
High Similarity 0.8649 NPC253883
High Similarity 0.8649 NPC90844
High Similarity 0.8649 NPC95075
High Similarity 0.8645 NPC324144
High Similarity 0.8625 NPC241704
High Similarity 0.8625 NPC293093
High Similarity 0.8625 NPC222524
High Similarity 0.8609 NPC470924
High Similarity 0.8609 NPC37272
High Similarity 0.86 NPC274026
High Similarity 0.8599 NPC474931
High Similarity 0.8599 NPC306555
High Similarity 0.8599 NPC158376
High Similarity 0.8599 NPC81218
High Similarity 0.8599 NPC145832
High Similarity 0.8599 NPC247389
High Similarity 0.8599 NPC12053
High Similarity 0.8599 NPC117188
High Similarity 0.8599 NPC205421
High Similarity 0.859 NPC212794
High Similarity 0.859 NPC96603
High Similarity 0.859 NPC225774
High Similarity 0.859 NPC196447
High Similarity 0.859 NPC167546
High Similarity 0.859 NPC136508
High Similarity 0.859 NPC121275
High Similarity 0.859 NPC477563
High Similarity 0.859 NPC13504
High Similarity 0.859 NPC16805
High Similarity 0.859 NPC284183
High Similarity 0.859 NPC306843
High Similarity 0.859 NPC302527
High Similarity 0.859 NPC253043
High Similarity 0.859 NPC78222
High Similarity 0.859 NPC4138
High Similarity 0.8581 NPC60186
High Similarity 0.8544 NPC83198
High Similarity 0.8544 NPC204908
High Similarity 0.8535 NPC219341
High Similarity 0.8531 NPC11147
High Similarity 0.8519 NPC243454
High Similarity 0.8519 NPC32154
High Similarity 0.8519 NPC475479
Intermediate Similarity 0.8497 NPC78733
Intermediate Similarity 0.8493 NPC470925
Intermediate Similarity 0.8487 NPC82285
Intermediate Similarity 0.8487 NPC148898
Intermediate Similarity 0.8487 NPC133011
Intermediate Similarity 0.8481 NPC298979
Intermediate Similarity 0.8481 NPC210918
Intermediate Similarity 0.8466 NPC239584
Intermediate Similarity 0.8452 NPC118804
Intermediate Similarity 0.8452 NPC106786
Intermediate Similarity 0.8442 NPC323443
Intermediate Similarity 0.8442 NPC147091
Intermediate Similarity 0.8442 NPC180756
Intermediate Similarity 0.8428 NPC241055
Intermediate Similarity 0.8428 NPC66573
Intermediate Similarity 0.8418 NPC304659
Intermediate Similarity 0.8418 NPC86144
Intermediate Similarity 0.8418 NPC476573
Intermediate Similarity 0.8418 NPC81247
Intermediate Similarity 0.8418 NPC35627
Intermediate Similarity 0.8415 NPC42663
Intermediate Similarity 0.8415 NPC328155
Intermediate Similarity 0.8415 NPC8836
Intermediate Similarity 0.8415 NPC271013
Intermediate Similarity 0.8415 NPC15414
Intermediate Similarity 0.8415 NPC251735
Intermediate Similarity 0.8415 NPC299990
Intermediate Similarity 0.8415 NPC104196
Intermediate Similarity 0.8415 NPC279228
Intermediate Similarity 0.8415 NPC54654

Drug Structure

External Identifiers

TTD   DNAP001637
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   72301
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  355.18
ALogP  0.0968
MLogP  3.22
XLogP  2.548
HDA  1
HBD  0
Rotatable Bonds  8
TPSA  40.16
RO5 Violation  0