Drug Information

Drug ID:  NPD1302
Drug Name:  
Molecular Formula:  C14H16ClNO
Canonical SMILES:  Clc1ccc2c(c1)CC[C@H]1[C@H]2CCC(=O)N1C
Standard InCHI:  InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m0/s1
Standard InCHIKey:  WQBIOEFDDDEARX-STQMWFEESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1302

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 0.7355 NPC473418
Intermediate Similarity 0.7323 NPC473573
Intermediate Similarity 0.7154 NPC320656
Remote Similarity 0.6977 NPC113099
Remote Similarity 0.6972 NPC316906
Remote Similarity 0.6912 NPC79698
Remote Similarity 0.68 NPC167336
Remote Similarity 0.68 NPC474559
Remote Similarity 0.6738 NPC473962
Remote Similarity 0.6718 NPC246904
Remote Similarity 0.6694 NPC239854
Remote Similarity 0.6667 NPC126458
Remote Similarity 0.6643 NPC313352
Remote Similarity 0.6639 NPC470926
Remote Similarity 0.6612 NPC256452
Remote Similarity 0.6581 NPC305602
Remote Similarity 0.6581 NPC17497
Remote Similarity 0.6538 NPC313981
Remote Similarity 0.6529 NPC71140
Remote Similarity 0.6484 NPC45033
Remote Similarity 0.6423 NPC27833
Remote Similarity 0.6397 NPC220698
Remote Similarity 0.6343 NPC33742
Remote Similarity 0.6343 NPC471318
Remote Similarity 0.632 NPC322598
Remote Similarity 0.6311 NPC473661
Remote Similarity 0.6308 NPC55529
Remote Similarity 0.6269 NPC35850
Remote Similarity 0.6269 NPC276949
Remote Similarity 0.6239 NPC104070
Remote Similarity 0.6231 NPC473498
Remote Similarity 0.622 NPC474582
Remote Similarity 0.6216 NPC471123
Remote Similarity 0.6216 NPC325599
Remote Similarity 0.6212 NPC158854
Remote Similarity 0.621 NPC329430
Remote Similarity 0.6204 NPC470545
Remote Similarity 0.6181 NPC473322
Remote Similarity 0.6159 NPC470546
Remote Similarity 0.6154 NPC474910
Remote Similarity 0.6154 NPC474695
Remote Similarity 0.6143 NPC314192
Remote Similarity 0.6138 NPC179224
Remote Similarity 0.6131 NPC285926
Remote Similarity 0.6131 NPC14672
Remote Similarity 0.6131 NPC470544
Remote Similarity 0.6131 NPC315276
Remote Similarity 0.6115 NPC66936
Remote Similarity 0.6111 NPC152850
Remote Similarity 0.6111 NPC472258
Remote Similarity 0.6111 NPC105114
Remote Similarity 0.6111 NPC89923
Remote Similarity 0.6111 NPC239990
Remote Similarity 0.6111 NPC71933
Remote Similarity 0.6102 NPC474088
Remote Similarity 0.6077 NPC275467
Remote Similarity 0.6071 NPC316582
Remote Similarity 0.6071 NPC302169
Remote Similarity 0.6071 NPC200964
Remote Similarity 0.6066 NPC298115
Remote Similarity 0.6054 NPC257390
Remote Similarity 0.6042 NPC136453
Remote Similarity 0.6028 NPC71684
Remote Similarity 0.6026 NPC469560
Remote Similarity 0.6015 NPC77294
Remote Similarity 0.6014 NPC222466
Remote Similarity 0.6 NPC471310
Remote Similarity 0.5986 NPC255447
Remote Similarity 0.5986 NPC291027
Remote Similarity 0.5986 NPC169485
Remote Similarity 0.5986 NPC213126
Remote Similarity 0.5986 NPC157311
Remote Similarity 0.5986 NPC84281
Remote Similarity 0.5986 NPC317474
Remote Similarity 0.5972 NPC101719
Remote Similarity 0.5968 NPC125226
Remote Similarity 0.5959 NPC8305
Remote Similarity 0.5959 NPC268763
Remote Similarity 0.5959 NPC66177
Remote Similarity 0.5959 NPC111428
Remote Similarity 0.5951 NPC225319
Remote Similarity 0.5946 NPC8761
Remote Similarity 0.5946 NPC44805
Remote Similarity 0.5933 NPC9687
Remote Similarity 0.5933 NPC79465
Remote Similarity 0.5933 NPC474811
Remote Similarity 0.5933 NPC151706
Remote Similarity 0.5933 NPC90194
Remote Similarity 0.5933 NPC475318
Remote Similarity 0.5933 NPC474787
Remote Similarity 0.5933 NPC475598
Remote Similarity 0.5933 NPC293377
Remote Similarity 0.5933 NPC273907
Remote Similarity 0.5933 NPC474855
Remote Similarity 0.5933 NPC76785
Remote Similarity 0.5933 NPC476102
Remote Similarity 0.5933 NPC260045
Remote Similarity 0.5933 NPC118099
Remote Similarity 0.5933 NPC49577
Remote Similarity 0.5932 NPC231986
Remote Similarity 0.5931 NPC119326
Remote Similarity 0.5929 NPC228515
Remote Similarity 0.5926 NPC222029
Remote Similarity 0.5918 NPC200589
Remote Similarity 0.5909 NPC471516
Remote Similarity 0.5909 NPC476198
Remote Similarity 0.5903 NPC285394
Remote Similarity 0.5901 NPC473297
Remote Similarity 0.5887 NPC226143
Remote Similarity 0.5882 NPC150712
Remote Similarity 0.5878 NPC259665
Remote Similarity 0.5878 NPC89769
Remote Similarity 0.5878 NPC126859
Remote Similarity 0.5873 NPC246757
Remote Similarity 0.5873 NPC291070
Remote Similarity 0.5873 NPC474974
Remote Similarity 0.5857 NPC476440
Remote Similarity 0.585 NPC469666
Remote Similarity 0.5833 NPC474082
Remote Similarity 0.5833 NPC175726
Remote Similarity 0.5828 NPC104345
Remote Similarity 0.582 NPC258046
Remote Similarity 0.5812 NPC103488
Remote Similarity 0.5811 NPC124802
Remote Similarity 0.5789 NPC67043
Remote Similarity 0.5786 NPC239357
Remote Similarity 0.5782 NPC478079
Remote Similarity 0.5781 NPC185208
Remote Similarity 0.5781 NPC219573
Remote Similarity 0.5779 NPC130251
Remote Similarity 0.5774 NPC63047
Remote Similarity 0.5774 NPC475248
Remote Similarity 0.5772 NPC60408
Remote Similarity 0.5769 NPC12730
Remote Similarity 0.5765 NPC96901
Remote Similarity 0.5765 NPC251212
Remote Similarity 0.5765 NPC214626
Remote Similarity 0.5765 NPC139085
Remote Similarity 0.5762 NPC325568
Remote Similarity 0.5742 NPC161069
Remote Similarity 0.5742 NPC186284
Remote Similarity 0.5742 NPC22082
Remote Similarity 0.574 NPC116961
Remote Similarity 0.5736 NPC239185
Remote Similarity 0.5735 NPC65855
Remote Similarity 0.5735 NPC292758
Remote Similarity 0.5732 NPC113946
Remote Similarity 0.5726 NPC298023
Remote Similarity 0.5726 NPC267262
Remote Similarity 0.5726 NPC9796
Remote Similarity 0.5724 NPC6975
Remote Similarity 0.5723 NPC282339
Remote Similarity 0.5723 NPC469741
Remote Similarity 0.5723 NPC99632
Remote Similarity 0.5714 NPC133461
Remote Similarity 0.5714 NPC17408
Remote Similarity 0.5714 NPC157055
Remote Similarity 0.5714 NPC285716
Remote Similarity 0.5714 NPC477703
Remote Similarity 0.5705 NPC69496
Remote Similarity 0.5703 NPC260233
Remote Similarity 0.5692 NPC49994
Remote Similarity 0.5692 NPC134882
Remote Similarity 0.5682 NPC329375
Remote Similarity 0.568 NPC418308
Remote Similarity 0.5669 NPC188844
Remote Similarity 0.5669 NPC59677
Remote Similarity 0.5669 NPC153885
Remote Similarity 0.5669 NPC1682
Remote Similarity 0.5669 NPC323420
Remote Similarity 0.5667 NPC183722
Remote Similarity 0.5663 NPC73644
Remote Similarity 0.5658 NPC474473
Remote Similarity 0.5656 NPC133162
Remote Similarity 0.5649 NPC221825
Remote Similarity 0.5649 NPC132636
Remote Similarity 0.5643 NPC472164
Remote Similarity 0.5641 NPC470301
Remote Similarity 0.5641 NPC271642
Remote Similarity 0.5638 NPC17374
Remote Similarity 0.5638 NPC472413
Remote Similarity 0.5635 NPC277277
Remote Similarity 0.5635 NPC19256
Remote Similarity 0.563 NPC272260
Remote Similarity 0.5629 NPC194857
Remote Similarity 0.5629 NPC32858
Remote Similarity 0.5625 NPC317564
Remote Similarity 0.5625 NPC289883
Remote Similarity 0.5625 NPC238219
Remote Similarity 0.5625 NPC322040
Remote Similarity 0.562 NPC230068
Remote Similarity 0.5615 NPC226041
Remote Similarity 0.5615 NPC265220
Remote Similarity 0.5615 NPC10781
Remote Similarity 0.5615 NPC293628
Remote Similarity 0.5615 NPC122493
Remote Similarity 0.5613 NPC239762
Remote Similarity 0.5613 NPC163392
Remote Similarity 0.5606 NPC128248
Remote Similarity 0.5606 NPC136810

Drug Structure

External Identifiers

TTD   DNC003843
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   126970
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  249.09
ALogP  -0.0799
MLogP  2.67
XLogP  2.665
HDA  2
HBD  0
Rotatable Bonds  2
TPSA  20.31
RO5 Violation  0