Drug Information

Drug ID:  NPD2106
Drug Name:  
Molecular Formula:  C16H19NO
Canonical SMILES:  N1CCC(CC1)OCc1ccc2c(c1)cccc2
Standard InCHI:  InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
Standard InCHIKey:  MJJDYOLPMGIWND-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2106

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 0.8034 NPC24777
Intermediate Similarity 0.784 NPC316896
Intermediate Similarity 0.7652 NPC316797
Intermediate Similarity 0.7583 NPC65855
Intermediate Similarity 0.7583 NPC292758
Intermediate Similarity 0.7385 NPC328267
Intermediate Similarity 0.7293 NPC40488
Intermediate Similarity 0.7203 NPC245927
Intermediate Similarity 0.7194 NPC231163
Intermediate Similarity 0.7194 NPC318591
Intermediate Similarity 0.7181 NPC29647
Intermediate Similarity 0.7174 NPC478140
Intermediate Similarity 0.7154 NPC273837
Intermediate Similarity 0.7143 NPC327226
Intermediate Similarity 0.7133 NPC79328
Intermediate Similarity 0.7121 NPC217277
Intermediate Similarity 0.7086 NPC7393
Intermediate Similarity 0.708 NPC149379
Intermediate Similarity 0.7043 NPC128645
Intermediate Similarity 0.7042 NPC470925
Intermediate Similarity 0.7029 NPC325568
Intermediate Similarity 0.7025 NPC147000
Intermediate Similarity 0.7025 NPC150254
Intermediate Similarity 0.7025 NPC226778
Intermediate Similarity 0.7025 NPC304761
Remote Similarity 0.6968 NPC195392
Remote Similarity 0.6954 NPC126519
Remote Similarity 0.6954 NPC203784
Remote Similarity 0.6954 NPC170503
Remote Similarity 0.6923 NPC329430
Remote Similarity 0.6923 NPC20142
Remote Similarity 0.6923 NPC215351
Remote Similarity 0.6903 NPC209377
Remote Similarity 0.6871 NPC95075
Remote Similarity 0.6871 NPC144863
Remote Similarity 0.6871 NPC253883
Remote Similarity 0.6871 NPC90844
Remote Similarity 0.6867 NPC114124
Remote Similarity 0.6859 NPC193853
Remote Similarity 0.6859 NPC223077
Remote Similarity 0.6859 NPC56887
Remote Similarity 0.6829 NPC243601
Remote Similarity 0.6818 NPC165212
Remote Similarity 0.6818 NPC321133
Remote Similarity 0.6803 NPC19856
Remote Similarity 0.6797 NPC169616
Remote Similarity 0.6783 NPC199567
Remote Similarity 0.6779 NPC60538
Remote Similarity 0.6779 NPC92541
Remote Similarity 0.6779 NPC219162
Remote Similarity 0.6779 NPC207824
Remote Similarity 0.6767 NPC273830
Remote Similarity 0.675 NPC108606
Remote Similarity 0.675 NPC303611
Remote Similarity 0.675 NPC226096
Remote Similarity 0.675 NPC290515
Remote Similarity 0.675 NPC164514
Remote Similarity 0.6744 NPC474095
Remote Similarity 0.6741 NPC285394
Remote Similarity 0.672 NPC27252
Remote Similarity 0.672 NPC472980
Remote Similarity 0.672 NPC472979
Remote Similarity 0.6718 NPC25648
Remote Similarity 0.6718 NPC45794
Remote Similarity 0.6716 NPC26285
Remote Similarity 0.6714 NPC313663
Remote Similarity 0.6711 NPC2295
Remote Similarity 0.6711 NPC477564
Remote Similarity 0.6692 NPC283169
Remote Similarity 0.6692 NPC289432
Remote Similarity 0.6692 NPC326232
Remote Similarity 0.6692 NPC988
Remote Similarity 0.6691 NPC126859
Remote Similarity 0.6691 NPC259665
Remote Similarity 0.6691 NPC89769
Remote Similarity 0.6689 NPC76213
Remote Similarity 0.6689 NPC277669
Remote Similarity 0.6667 NPC219233
Remote Similarity 0.6667 NPC8305
Remote Similarity 0.6667 NPC64642
Remote Similarity 0.6667 NPC123323
Remote Similarity 0.6667 NPC26524
Remote Similarity 0.6667 NPC472982
Remote Similarity 0.6667 NPC160692
Remote Similarity 0.6667 NPC66177
Remote Similarity 0.6667 NPC254233
Remote Similarity 0.6667 NPC149455
Remote Similarity 0.6667 NPC211468
Remote Similarity 0.6667 NPC268763
Remote Similarity 0.6667 NPC170170
Remote Similarity 0.6646 NPC35627
Remote Similarity 0.6646 NPC81247
Remote Similarity 0.6646 NPC304659
Remote Similarity 0.6646 NPC86144
Remote Similarity 0.6646 NPC476573
Remote Similarity 0.6645 NPC26601
Remote Similarity 0.6642 NPC136112
Remote Similarity 0.6642 NPC320242
Remote Similarity 0.6642 NPC212559
Remote Similarity 0.6642 NPC144547
Remote Similarity 0.6642 NPC141739
Remote Similarity 0.6641 NPC79496
Remote Similarity 0.6639 NPC228400
Remote Similarity 0.6639 NPC214200
Remote Similarity 0.6637 NPC133162
Remote Similarity 0.6624 NPC189470
Remote Similarity 0.6622 NPC145304
Remote Similarity 0.6621 NPC314682
Remote Similarity 0.6621 NPC323123
Remote Similarity 0.6619 NPC124802
Remote Similarity 0.6618 NPC307020
Remote Similarity 0.6615 NPC221275
Remote Similarity 0.6609 NPC60408
Remote Similarity 0.6607 NPC106313
Remote Similarity 0.66 NPC130941
Remote Similarity 0.6597 NPC253429
Remote Similarity 0.6591 NPC228318
Remote Similarity 0.6587 NPC186469
Remote Similarity 0.6585 NPC60373
Remote Similarity 0.6585 NPC154905
Remote Similarity 0.6579 NPC81733
Remote Similarity 0.6579 NPC326316
Remote Similarity 0.6575 NPC213206
Remote Similarity 0.6575 NPC474915
Remote Similarity 0.6575 NPC328750
Remote Similarity 0.6575 NPC188163
Remote Similarity 0.6575 NPC323204
Remote Similarity 0.6567 NPC232958
Remote Similarity 0.6567 NPC103916
Remote Similarity 0.6567 NPC146673
Remote Similarity 0.6567 NPC233923
Remote Similarity 0.6565 NPC135730
Remote Similarity 0.656 NPC42383
Remote Similarity 0.6558 NPC76079
Remote Similarity 0.6544 NPC298486
Remote Similarity 0.6538 NPC221864
Remote Similarity 0.6535 NPC97811
Remote Similarity 0.6522 NPC258046
Remote Similarity 0.6519 NPC233650
Remote Similarity 0.6515 NPC312105
Remote Similarity 0.6512 NPC269340
Remote Similarity 0.6512 NPC21890
Remote Similarity 0.6512 NPC471188
Remote Similarity 0.651 NPC130926
Remote Similarity 0.6508 NPC326801
Remote Similarity 0.6504 NPC469481
Remote Similarity 0.65 NPC204947
Remote Similarity 0.6497 NPC271388
Remote Similarity 0.6497 NPC235143
Remote Similarity 0.6497 NPC205255
Remote Similarity 0.6497 NPC230956
Remote Similarity 0.6497 NPC119649
Remote Similarity 0.6496 NPC307139
Remote Similarity 0.6496 NPC255253
Remote Similarity 0.6493 NPC238582
Remote Similarity 0.6491 NPC95429
Remote Similarity 0.6489 NPC228936
Remote Similarity 0.6485 NPC267408
Remote Similarity 0.6484 NPC158854
Remote Similarity 0.6478 NPC169743
Remote Similarity 0.6478 NPC134858
Remote Similarity 0.6466 NPC137096
Remote Similarity 0.6463 NPC204546
Remote Similarity 0.6456 NPC60186
Remote Similarity 0.6456 NPC80759
Remote Similarity 0.6456 NPC79402
Remote Similarity 0.6452 NPC239854
Remote Similarity 0.6452 NPC244112
Remote Similarity 0.6452 NPC80129
Remote Similarity 0.6452 NPC187022
Remote Similarity 0.6449 NPC61685
Remote Similarity 0.6447 NPC211296
Remote Similarity 0.6446 NPC21959
Remote Similarity 0.6444 NPC77000
Remote Similarity 0.6444 NPC238861
Remote Similarity 0.6442 NPC192135
Remote Similarity 0.6442 NPC66341
Remote Similarity 0.6442 NPC477020
Remote Similarity 0.6439 NPC10286
Remote Similarity 0.6439 NPC213
Remote Similarity 0.6438 NPC210086
Remote Similarity 0.6433 NPC477080
Remote Similarity 0.6429 NPC471133
Remote Similarity 0.6429 NPC211551
Remote Similarity 0.6424 NPC476144
Remote Similarity 0.6424 NPC51957
Remote Similarity 0.6424 NPC476151
Remote Similarity 0.6424 NPC16107
Remote Similarity 0.6424 NPC210437
Remote Similarity 0.6424 NPC106295
Remote Similarity 0.6423 NPC152946
Remote Similarity 0.642 NPC152212
Remote Similarity 0.642 NPC477562
Remote Similarity 0.642 NPC69712
Remote Similarity 0.642 NPC6152
Remote Similarity 0.642 NPC26240
Remote Similarity 0.6419 NPC473922
Remote Similarity 0.6415 NPC475393
Remote Similarity 0.6414 NPC281104
Remote Similarity 0.641 NPC304760

Drug Structure

External Identifiers

TTD   DNC009144
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   65650
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  241.15
ALogP  -1.1661
MLogP  3
XLogP  4.961
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  21.26
RO5 Violation  0