Drug Information

Drug ID:  NPD4664
Drug Name:  
Molecular Formula:  C21H27NO4
Canonical SMILES:  COc1cc(ccc1OC)CC1N(C)CCc2c1cc(OC)c(c2)OC
Standard InCHI:  InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
Standard InCHIKey:  KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4664

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 NPC474915
High Similarity 1.0 NPC328750
High Similarity 1.0 NPC213206
High Similarity 1.0 NPC188163
High Similarity 0.9924 NPC314682
High Similarity 0.9704 NPC476567
High Similarity 0.9704 NPC128019
High Similarity 0.9704 NPC136860
High Similarity 0.9565 NPC106295
High Similarity 0.9565 NPC16107
High Similarity 0.9565 NPC210437
High Similarity 0.9565 NPC51957
High Similarity 0.9565 NPC476144
High Similarity 0.9562 NPC185838
High Similarity 0.9496 NPC147390
High Similarity 0.9496 NPC246587
High Similarity 0.9496 NPC428
High Similarity 0.9496 NPC475959
High Similarity 0.9496 NPC476571
High Similarity 0.9496 NPC135538
High Similarity 0.9496 NPC7467
High Similarity 0.9496 NPC24233
High Similarity 0.9424 NPC191376
High Similarity 0.9424 NPC179825
High Similarity 0.9424 NPC321505
High Similarity 0.9286 NPC476151
High Similarity 0.9242 NPC160193
High Similarity 0.9225 NPC88249
High Similarity 0.9225 NPC97221
High Similarity 0.9225 NPC151895
High Similarity 0.9225 NPC220858
High Similarity 0.9225 NPC192768
High Similarity 0.9161 NPC81733
High Similarity 0.9161 NPC476568
High Similarity 0.9161 NPC326316
High Similarity 0.9155 NPC207824
High Similarity 0.9155 NPC477565
High Similarity 0.9155 NPC60538
High Similarity 0.9155 NPC103379
High Similarity 0.9143 NPC130926
High Similarity 0.9103 NPC207757
High Similarity 0.9103 NPC295691
High Similarity 0.9103 NPC39701
High Similarity 0.9103 NPC469817
High Similarity 0.9103 NPC172765
High Similarity 0.9103 NPC193949
High Similarity 0.9103 NPC189266
High Similarity 0.9103 NPC54379
High Similarity 0.9103 NPC2413
High Similarity 0.9103 NPC278799
High Similarity 0.9103 NPC216459
High Similarity 0.9103 NPC184026
High Similarity 0.9103 NPC204828
High Similarity 0.9103 NPC110416
High Similarity 0.9103 NPC249797
High Similarity 0.9103 NPC41178
High Similarity 0.9103 NPC5238
High Similarity 0.9103 NPC138487
High Similarity 0.9103 NPC276588
High Similarity 0.9103 NPC127674
High Similarity 0.9097 NPC210148
High Similarity 0.9097 NPC233029
High Similarity 0.9091 NPC172403
High Similarity 0.9051 NPC253429
High Similarity 0.9041 NPC25084
High Similarity 0.9041 NPC247639
High Similarity 0.9041 NPC146288
High Similarity 0.9028 NPC277669
High Similarity 0.9028 NPC76213
High Similarity 0.9021 NPC92541
High Similarity 0.9021 NPC219162
High Similarity 0.898 NPC476572
High Similarity 0.8973 NPC325871
High Similarity 0.8973 NPC99659
High Similarity 0.8973 NPC80129
High Similarity 0.8973 NPC187022
High Similarity 0.8951 NPC130941
High Similarity 0.8912 NPC234392
High Similarity 0.8912 NPC31311
High Similarity 0.8905 NPC11147
High Similarity 0.8897 NPC476579
High Similarity 0.8881 NPC90844
High Similarity 0.8881 NPC144863
High Similarity 0.8881 NPC95075
High Similarity 0.8881 NPC253883
High Similarity 0.8828 NPC274026
High Similarity 0.8792 NPC216816
High Similarity 0.8792 NPC111485
High Similarity 0.8784 NPC170503
High Similarity 0.8784 NPC126519
High Similarity 0.8784 NPC203784
High Similarity 0.8776 NPC477564
High Similarity 0.8776 NPC2295
High Similarity 0.8759 NPC160692
High Similarity 0.8742 NPC475393
High Similarity 0.8733 NPC166014
High Similarity 0.8733 NPC160298
High Similarity 0.8733 NPC306902
High Similarity 0.8733 NPC477559
High Similarity 0.8733 NPC266753
High Similarity 0.8733 NPC232924
High Similarity 0.8733 NPC27410
High Similarity 0.8723 NPC470925
High Similarity 0.8716 NPC244112
High Similarity 0.8716 NPC78733
High Similarity 0.8716 NPC93593
High Similarity 0.8707 NPC82285
High Similarity 0.8707 NPC133011
High Similarity 0.8707 NPC148898
High Similarity 0.8705 NPC7018
High Similarity 0.8705 NPC131204
High Similarity 0.8705 NPC301050
High Similarity 0.8686 NPC118419
High Similarity 0.8684 NPC232514
High Similarity 0.8684 NPC276944
High Similarity 0.8684 NPC238530
High Similarity 0.8667 NPC477080
High Similarity 0.8658 NPC147091
High Similarity 0.8627 NPC42549
High Similarity 0.8627 NPC240841
High Similarity 0.8627 NPC476432
High Similarity 0.8627 NPC256012
High Similarity 0.8627 NPC268503
High Similarity 0.8627 NPC317272
High Similarity 0.8627 NPC13916
High Similarity 0.8627 NPC24264
High Similarity 0.8627 NPC264850
High Similarity 0.8627 NPC250846
High Similarity 0.8618 NPC324144
High Similarity 0.8618 NPC233650
High Similarity 0.8581 NPC26601
High Similarity 0.8581 NPC37272
High Similarity 0.8581 NPC470924
High Similarity 0.8571 NPC474931
High Similarity 0.8571 NPC306555
High Similarity 0.8571 NPC158376
High Similarity 0.8571 NPC145832
High Similarity 0.8571 NPC81218
High Similarity 0.8571 NPC247389
High Similarity 0.8571 NPC117188
High Similarity 0.8571 NPC205421
High Similarity 0.8571 NPC12053
High Similarity 0.8562 NPC306843
High Similarity 0.8562 NPC16805
High Similarity 0.8562 NPC477563
High Similarity 0.8562 NPC225774
High Similarity 0.8562 NPC78222
High Similarity 0.8562 NPC96603
High Similarity 0.8562 NPC13504
High Similarity 0.8562 NPC134858
High Similarity 0.8562 NPC167546
High Similarity 0.8562 NPC4138
High Similarity 0.8562 NPC253043
High Similarity 0.8562 NPC284183
High Similarity 0.8562 NPC121275
High Similarity 0.8562 NPC136508
High Similarity 0.8562 NPC196447
High Similarity 0.8562 NPC24465
High Similarity 0.8562 NPC302527
High Similarity 0.8562 NPC212794
High Similarity 0.8543 NPC92191
High Similarity 0.8543 NPC59028
High Similarity 0.8543 NPC118804
High Similarity 0.8542 NPC294249
High Similarity 0.8533 NPC186063
High Similarity 0.8516 NPC83198
High Similarity 0.8516 NPC204908
High Similarity 0.8514 NPC85747
High Similarity 0.8514 NPC8337
High Similarity 0.8506 NPC219341
Intermediate Similarity 0.8487 NPC205167
Intermediate Similarity 0.8467 NPC76079
Intermediate Similarity 0.8456 NPC476580
Intermediate Similarity 0.8452 NPC150879
Intermediate Similarity 0.8452 NPC210140
Intermediate Similarity 0.8452 NPC298979
Intermediate Similarity 0.8452 NPC210918
Intermediate Similarity 0.8446 NPC223125
Intermediate Similarity 0.844 NPC231884
Intermediate Similarity 0.844 NPC167944
Intermediate Similarity 0.844 NPC42793
Intermediate Similarity 0.8431 NPC60186
Intermediate Similarity 0.8421 NPC106786
Intermediate Similarity 0.8411 NPC180756
Intermediate Similarity 0.8411 NPC323443
Intermediate Similarity 0.8408 NPC276890
Intermediate Similarity 0.8408 NPC227060
Intermediate Similarity 0.8408 NPC10908
Intermediate Similarity 0.8408 NPC317145
Intermediate Similarity 0.8408 NPC198498
Intermediate Similarity 0.8408 NPC63646
Intermediate Similarity 0.8408 NPC115284
Intermediate Similarity 0.8408 NPC317439
Intermediate Similarity 0.8408 NPC76682
Intermediate Similarity 0.8397 NPC241055
Intermediate Similarity 0.8397 NPC66573
Intermediate Similarity 0.8387 NPC35627
Intermediate Similarity 0.8387 NPC304659
Intermediate Similarity 0.8387 NPC81247
Intermediate Similarity 0.8387 NPC86144

Drug Structure

External Identifiers

TTD   DCL000062
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   15548
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  357.19
ALogP  0.1875
MLogP  3.22
XLogP  3.069
HDA  1
HBD  0
Rotatable Bonds  11
TPSA  40.16
RO5 Violation  0