Drug Information

Drug ID:  NPD6029
Drug Name:  
Molecular Formula:  C24H31NO3
Canonical SMILES:  COc1cc(ccc1OC)C1CCN(CC1)CC[C@H]1CCOc2c1cccc2
Standard InCHI:  InChI=1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3/t19-/m0/s1
Standard InCHIKey:  UIZPEXQHMIZQPQ-IBGZPJMESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6029

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 0.8741 NPC7467
High Similarity 0.8671 NPC16107
High Similarity 0.8671 NPC51957
High Similarity 0.8671 NPC210437
High Similarity 0.8671 NPC106295
High Similarity 0.8671 NPC476144
High Similarity 0.8571 NPC314682
High Similarity 0.8521 NPC136860
High Similarity 0.8521 NPC128019
High Similarity 0.8521 NPC476567
High Similarity 0.8511 NPC188163
High Similarity 0.8511 NPC474915
High Similarity 0.8511 NPC328750
High Similarity 0.8511 NPC213206
Intermediate Similarity 0.8489 NPC231884
Intermediate Similarity 0.8489 NPC167944
Intermediate Similarity 0.8489 NPC42793
Intermediate Similarity 0.8456 NPC180756
Intermediate Similarity 0.8456 NPC323443
Intermediate Similarity 0.8444 NPC172403
Intermediate Similarity 0.8417 NPC11147
Intermediate Similarity 0.8414 NPC476151
Intermediate Similarity 0.8333 NPC146288
Intermediate Similarity 0.8333 NPC247639
Intermediate Similarity 0.8333 NPC25084
Intermediate Similarity 0.8333 NPC118419
Intermediate Similarity 0.8321 NPC160193
Intermediate Similarity 0.8311 NPC81733
Intermediate Similarity 0.8311 NPC326316
Intermediate Similarity 0.8299 NPC92541
Intermediate Similarity 0.8299 NPC477565
Intermediate Similarity 0.8299 NPC103379
Intermediate Similarity 0.8276 NPC185838
Intermediate Similarity 0.8267 NPC469817
Intermediate Similarity 0.8267 NPC276588
Intermediate Similarity 0.8267 NPC110416
Intermediate Similarity 0.8267 NPC41178
Intermediate Similarity 0.8267 NPC295691
Intermediate Similarity 0.8267 NPC138487
Intermediate Similarity 0.8267 NPC5238
Intermediate Similarity 0.8267 NPC127674
Intermediate Similarity 0.8267 NPC249797
Intermediate Similarity 0.8267 NPC278799
Intermediate Similarity 0.8267 NPC39701
Intermediate Similarity 0.8267 NPC172765
Intermediate Similarity 0.8267 NPC54379
Intermediate Similarity 0.8267 NPC189266
Intermediate Similarity 0.8267 NPC193949
Intermediate Similarity 0.8267 NPC2413
Intermediate Similarity 0.8267 NPC204828
Intermediate Similarity 0.8267 NPC207757
Intermediate Similarity 0.8267 NPC184026
Intermediate Similarity 0.8267 NPC216459
Intermediate Similarity 0.8219 NPC473934
Intermediate Similarity 0.8176 NPC219162
Intermediate Similarity 0.8163 NPC321505
Intermediate Similarity 0.8163 NPC144863
Intermediate Similarity 0.8163 NPC191376
Intermediate Similarity 0.8163 NPC179825
Intermediate Similarity 0.8151 NPC130926
Intermediate Similarity 0.8151 NPC145304
Intermediate Similarity 0.8125 NPC323204
Intermediate Similarity 0.8121 NPC151895
Intermediate Similarity 0.8121 NPC88249
Intermediate Similarity 0.8121 NPC192768
Intermediate Similarity 0.8121 NPC97221
Intermediate Similarity 0.8121 NPC220858
Intermediate Similarity 0.8108 NPC475959
Intermediate Similarity 0.8108 NPC428
Intermediate Similarity 0.8108 NPC24233
Intermediate Similarity 0.8108 NPC135538
Intermediate Similarity 0.8108 NPC476571
Intermediate Similarity 0.8108 NPC147390
Intermediate Similarity 0.8108 NPC246587
Intermediate Similarity 0.8092 NPC31311
Intermediate Similarity 0.8092 NPC234392
Intermediate Similarity 0.8077 NPC124657
Intermediate Similarity 0.8074 NPC298486
Intermediate Similarity 0.8065 NPC475393
Intermediate Similarity 0.8042 NPC193528
Intermediate Similarity 0.8041 NPC253883
Intermediate Similarity 0.8041 NPC90844
Intermediate Similarity 0.8041 NPC95075
Intermediate Similarity 0.8039 NPC476572
Intermediate Similarity 0.8026 NPC187022
Intermediate Similarity 0.8026 NPC325871
Intermediate Similarity 0.8026 NPC244112
Intermediate Similarity 0.8026 NPC93593
Intermediate Similarity 0.8026 NPC99659
Intermediate Similarity 0.8026 NPC80129
Intermediate Similarity 0.8015 NPC47194
Intermediate Similarity 0.8013 NPC210148
Intermediate Similarity 0.8013 NPC233029
Intermediate Similarity 0.8 NPC165106
Intermediate Similarity 0.7987 NPC227060
Intermediate Similarity 0.7987 NPC76682
Intermediate Similarity 0.7987 NPC198498
Intermediate Similarity 0.7987 NPC130941
Intermediate Similarity 0.7987 NPC477080
Intermediate Similarity 0.7987 NPC317145
Intermediate Similarity 0.7987 NPC317439
Intermediate Similarity 0.7987 NPC63646
Intermediate Similarity 0.7987 NPC115284
Intermediate Similarity 0.7987 NPC276890
Intermediate Similarity 0.7987 NPC10908
Intermediate Similarity 0.7986 NPC210086
Intermediate Similarity 0.7974 NPC170503
Intermediate Similarity 0.7974 NPC126519
Intermediate Similarity 0.7974 NPC203784
Intermediate Similarity 0.7971 NPC301713
Intermediate Similarity 0.7962 NPC42549
Intermediate Similarity 0.7962 NPC240841
Intermediate Similarity 0.7962 NPC317272
Intermediate Similarity 0.7962 NPC268503
Intermediate Similarity 0.7962 NPC256012
Intermediate Similarity 0.7962 NPC250846
Intermediate Similarity 0.7961 NPC477564
Intermediate Similarity 0.7961 NPC2295
Intermediate Similarity 0.7955 NPC81067
Intermediate Similarity 0.7955 NPC9341
Intermediate Similarity 0.7947 NPC476568
Intermediate Similarity 0.7947 NPC476579
Intermediate Similarity 0.7937 NPC12424
Intermediate Similarity 0.7937 NPC129518
Intermediate Similarity 0.7937 NPC251580
Intermediate Similarity 0.7937 NPC41376
Intermediate Similarity 0.7935 NPC27410
Intermediate Similarity 0.7935 NPC232924
Intermediate Similarity 0.7935 NPC306902
Intermediate Similarity 0.7935 NPC166014
Intermediate Similarity 0.7935 NPC477559
Intermediate Similarity 0.7935 NPC160298
Intermediate Similarity 0.7935 NPC266753
Intermediate Similarity 0.7933 NPC60538
Intermediate Similarity 0.7933 NPC207824
Intermediate Similarity 0.7933 NPC211296
Intermediate Similarity 0.7922 NPC129603
Intermediate Similarity 0.7914 NPC98745
Intermediate Similarity 0.7898 NPC238530
Intermediate Similarity 0.7898 NPC232514
Intermediate Similarity 0.7898 NPC276944
Intermediate Similarity 0.7887 NPC160692
Intermediate Similarity 0.7887 NPC325568
Intermediate Similarity 0.7885 NPC60186
Intermediate Similarity 0.7881 NPC274026
Intermediate Similarity 0.7879 NPC475815
Intermediate Similarity 0.7879 NPC473264
Intermediate Similarity 0.7871 NPC216816
Intermediate Similarity 0.7862 NPC83198
Intermediate Similarity 0.7862 NPC204908
Intermediate Similarity 0.7857 NPC31707
Intermediate Similarity 0.7852 NPC321133
Intermediate Similarity 0.7848 NPC264850
Intermediate Similarity 0.7848 NPC13916
Intermediate Similarity 0.7847 NPC131204
Intermediate Similarity 0.7847 NPC301050
Intermediate Similarity 0.7847 NPC7018
Intermediate Similarity 0.7843 NPC475557
Intermediate Similarity 0.784 NPC293093
Intermediate Similarity 0.7836 NPC474040
Intermediate Similarity 0.7829 NPC277669
Intermediate Similarity 0.7829 NPC8337
Intermediate Similarity 0.7829 NPC85747
Intermediate Similarity 0.7829 NPC76213
Intermediate Similarity 0.7806 NPC65490
Intermediate Similarity 0.7806 NPC78359
Intermediate Similarity 0.7806 NPC315707
Intermediate Similarity 0.7806 NPC40389
Intermediate Similarity 0.7806 NPC148014
Intermediate Similarity 0.7793 NPC253429
Intermediate Similarity 0.7785 NPC24465
Intermediate Similarity 0.7785 NPC225774
Intermediate Similarity 0.7778 NPC26601
Intermediate Similarity 0.7778 NPC82285
Intermediate Similarity 0.7778 NPC478085
Intermediate Similarity 0.7778 NPC148898
Intermediate Similarity 0.7778 NPC133011
Intermediate Similarity 0.7778 NPC474478
Intermediate Similarity 0.7778 NPC470924
Intermediate Similarity 0.7764 NPC227683
Intermediate Similarity 0.7761 NPC120075
Intermediate Similarity 0.7756 NPC111485
Intermediate Similarity 0.7755 NPC470925
Intermediate Similarity 0.7754 NPC470887
Intermediate Similarity 0.7746 NPC476570
Intermediate Similarity 0.7744 NPC243454
Intermediate Similarity 0.7744 NPC475479
Intermediate Similarity 0.774 NPC231572
Intermediate Similarity 0.7737 NPC172676
Intermediate Similarity 0.7737 NPC126935
Intermediate Similarity 0.7737 NPC65933
Intermediate Similarity 0.7737 NPC312713
Intermediate Similarity 0.7737 NPC57268
Intermediate Similarity 0.7737 NPC216929
Intermediate Similarity 0.7736 NPC24264
Intermediate Similarity 0.7736 NPC219341
Intermediate Similarity 0.7736 NPC476432
Intermediate Similarity 0.773 NPC241704
Intermediate Similarity 0.7722 NPC324144
Intermediate Similarity 0.7722 NPC233650

Drug Structure

External Identifiers

TTD   DNC004444
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   65941
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  381.23
ALogP  -1.9623
MLogP  3.66
XLogP  4.968
HDA  1
HBD  0
Rotatable Bonds  8
TPSA  30.93
RO5 Violation  0