Drug Information

Drug ID:  NPD1306
Drug Name:  
Molecular Formula:  C14H16N2O
Canonical SMILES:  O=c1ccc2c([nH]1)ccc(c2)N1CCCCC1
Standard InCHI:  InChI=1S/C14H16N2O/c17-14-7-4-11-10-12(5-6-13(11)15-14)16-8-2-1-3-9-16/h4-7,10H,1-3,8-9H2,(H,15,17)
Standard InCHIKey:  CRKAFKVYTPNDMM-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1306

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 0.7721 NPC130251
Intermediate Similarity 0.7559 NPC279385
Intermediate Similarity 0.7559 NPC179605
Intermediate Similarity 0.7521 NPC291610
Intermediate Similarity 0.75 NPC103292
Intermediate Similarity 0.7481 NPC162417
Intermediate Similarity 0.7481 NPC316104
Intermediate Similarity 0.748 NPC291962
Intermediate Similarity 0.748 NPC177684
Intermediate Similarity 0.7442 NPC268534
Intermediate Similarity 0.7422 NPC112373
Intermediate Similarity 0.7422 NPC258531
Intermediate Similarity 0.7422 NPC161956
Intermediate Similarity 0.741 NPC301760
Intermediate Similarity 0.741 NPC471164
Intermediate Similarity 0.7364 NPC257490
Intermediate Similarity 0.7305 NPC469537
Intermediate Similarity 0.7295 NPC302790
Intermediate Similarity 0.726 NPC117032
Intermediate Similarity 0.7231 NPC475915
Intermediate Similarity 0.7218 NPC250476
Intermediate Similarity 0.7213 NPC79618
Intermediate Similarity 0.7203 NPC75496
Intermediate Similarity 0.7188 NPC313449
Intermediate Similarity 0.7172 NPC109787
Intermediate Similarity 0.7163 NPC2823
Intermediate Similarity 0.7163 NPC22082
Intermediate Similarity 0.7163 NPC186284
Intermediate Similarity 0.7143 NPC17497
Intermediate Similarity 0.7143 NPC305602
Intermediate Similarity 0.7143 NPC469560
Intermediate Similarity 0.7132 NPC231382
Intermediate Similarity 0.7123 NPC473329
Intermediate Similarity 0.7121 NPC254698
Intermediate Similarity 0.705 NPC300299
Intermediate Similarity 0.7 NPC471123
Intermediate Similarity 0.7 NPC326792
Remote Similarity 0.6963 NPC322433
Remote Similarity 0.6963 NPC252794
Remote Similarity 0.6959 NPC243756
Remote Similarity 0.6959 NPC154602
Remote Similarity 0.6957 NPC207428
Remote Similarity 0.6947 NPC226143
Remote Similarity 0.6935 NPC434
Remote Similarity 0.6935 NPC20322
Remote Similarity 0.6917 NPC39818
Remote Similarity 0.6901 NPC83214
Remote Similarity 0.6897 NPC136002
Remote Similarity 0.6894 NPC316582
Remote Similarity 0.6875 NPC238499
Remote Similarity 0.6875 NPC296163
Remote Similarity 0.6875 NPC57051
Remote Similarity 0.6875 NPC187036
Remote Similarity 0.687 NPC228515
Remote Similarity 0.6861 NPC209389
Remote Similarity 0.6835 NPC53044
Remote Similarity 0.6835 NPC476689
Remote Similarity 0.6835 NPC476685
Remote Similarity 0.6835 NPC476687
Remote Similarity 0.6829 NPC275467
Remote Similarity 0.6815 NPC192533
Remote Similarity 0.6812 NPC194562
Remote Similarity 0.6803 NPC470440
Remote Similarity 0.6794 NPC192209
Remote Similarity 0.6769 NPC288232
Remote Similarity 0.6746 NPC164802
Remote Similarity 0.6744 NPC314141
Remote Similarity 0.6736 NPC207554
Remote Similarity 0.6718 NPC313673
Remote Similarity 0.6712 NPC308197
Remote Similarity 0.6695 NPC108800
Remote Similarity 0.6691 NPC187231
Remote Similarity 0.669 NPC471574
Remote Similarity 0.6689 NPC285381
Remote Similarity 0.6689 NPC122106
Remote Similarity 0.6688 NPC279527
Remote Similarity 0.6688 NPC214960
Remote Similarity 0.6667 NPC113056
Remote Similarity 0.6667 NPC138293
Remote Similarity 0.6667 NPC229477
Remote Similarity 0.6667 NPC172170
Remote Similarity 0.6645 NPC295021
Remote Similarity 0.6644 NPC478186
Remote Similarity 0.6637 NPC134825
Remote Similarity 0.6623 NPC222029
Remote Similarity 0.6612 NPC472258
Remote Similarity 0.6599 NPC277157
Remote Similarity 0.6583 NPC256452
Remote Similarity 0.6581 NPC293487
Remote Similarity 0.6581 NPC276085
Remote Similarity 0.6577 NPC264589
Remote Similarity 0.6575 NPC470301
Remote Similarity 0.6571 NPC472245
Remote Similarity 0.6561 NPC478184
Remote Similarity 0.6561 NPC478182
Remote Similarity 0.6558 NPC469536
Remote Similarity 0.6552 NPC262295
Remote Similarity 0.6547 NPC145754
Remote Similarity 0.6541 NPC63047
Remote Similarity 0.6541 NPC475248
Remote Similarity 0.6528 NPC267508
Remote Similarity 0.6528 NPC325599
Remote Similarity 0.6525 NPC78154
Remote Similarity 0.6516 NPC123241
Remote Similarity 0.6516 NPC61013
Remote Similarity 0.6507 NPC315051
Remote Similarity 0.6503 NPC253476
Remote Similarity 0.6496 NPC111233
Remote Similarity 0.6493 NPC264580
Remote Similarity 0.649 NPC242000
Remote Similarity 0.648 NPC474430
Remote Similarity 0.6479 NPC40364
Remote Similarity 0.6478 NPC182131
Remote Similarity 0.6474 NPC36495
Remote Similarity 0.6474 NPC193410
Remote Similarity 0.6466 NPC258046
Remote Similarity 0.6463 NPC43477
Remote Similarity 0.6458 NPC173295
Remote Similarity 0.6457 NPC473498
Remote Similarity 0.6452 NPC84317
Remote Similarity 0.6446 NPC329430
Remote Similarity 0.6441 NPC173991
Remote Similarity 0.6435 NPC169016
Remote Similarity 0.6433 NPC248117
Remote Similarity 0.6433 NPC309531
Remote Similarity 0.6433 NPC472102
Remote Similarity 0.6433 NPC68650
Remote Similarity 0.6429 NPC478079
Remote Similarity 0.6429 NPC281094
Remote Similarity 0.6418 NPC31651
Remote Similarity 0.6417 NPC473661
Remote Similarity 0.6405 NPC66936
Remote Similarity 0.6403 NPC472244
Remote Similarity 0.6403 NPC470343
Remote Similarity 0.6392 NPC478185
Remote Similarity 0.6392 NPC293458
Remote Similarity 0.6392 NPC469741
Remote Similarity 0.6392 NPC176983
Remote Similarity 0.6389 NPC313352
Remote Similarity 0.6387 NPC191444
Remote Similarity 0.6383 NPC150863
Remote Similarity 0.6377 NPC283130
Remote Similarity 0.6377 NPC328683
Remote Similarity 0.6375 NPC478183
Remote Similarity 0.637 NPC122553
Remote Similarity 0.6369 NPC154478
Remote Similarity 0.6358 NPC324445
Remote Similarity 0.6351 NPC88097
Remote Similarity 0.6338 NPC473417
Remote Similarity 0.6338 NPC314431
Remote Similarity 0.6338 NPC280807
Remote Similarity 0.6336 NPC275410
Remote Similarity 0.6331 NPC473615
Remote Similarity 0.6312 NPC476950
Remote Similarity 0.631 NPC21429
Remote Similarity 0.6303 NPC176858
Remote Similarity 0.6301 NPC198988
Remote Similarity 0.6299 NPC38262
Remote Similarity 0.6299 NPC475763
Remote Similarity 0.6296 NPC472118
Remote Similarity 0.6296 NPC32534
Remote Similarity 0.6294 NPC229484
Remote Similarity 0.6294 NPC126458
Remote Similarity 0.6289 NPC282339
Remote Similarity 0.6289 NPC99632
Remote Similarity 0.6289 NPC472117
Remote Similarity 0.6284 NPC242933
Remote Similarity 0.6276 NPC184437
Remote Similarity 0.6268 NPC328590
Remote Similarity 0.6265 NPC475094
Remote Similarity 0.6259 NPC287358
Remote Similarity 0.6258 NPC292265
Remote Similarity 0.6257 NPC292675
Remote Similarity 0.625 NPC22079
Remote Similarity 0.625 NPC473418
Remote Similarity 0.625 NPC470205
Remote Similarity 0.625 NPC282398
Remote Similarity 0.625 NPC313362
Remote Similarity 0.6242 NPC29285
Remote Similarity 0.6242 NPC63370
Remote Similarity 0.6242 NPC36836
Remote Similarity 0.6235 NPC223595
Remote Similarity 0.6235 NPC224970
Remote Similarity 0.6235 NPC167724
Remote Similarity 0.623 NPC474974
Remote Similarity 0.6228 NPC286994
Remote Similarity 0.6226 NPC320064
Remote Similarity 0.6226 NPC27904
Remote Similarity 0.6225 NPC130797
Remote Similarity 0.6224 NPC9856
Remote Similarity 0.622 NPC242269
Remote Similarity 0.622 NPC161861
Remote Similarity 0.6218 NPC30445
Remote Similarity 0.6216 NPC301874
Remote Similarity 0.6209 NPC212799
Remote Similarity 0.6207 NPC104070
Remote Similarity 0.6205 NPC14849
Remote Similarity 0.6203 NPC113946
Remote Similarity 0.6203 NPC104345
Remote Similarity 0.62 NPC472241

Drug Structure

External Identifiers

TTD   DIB008633
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   164016
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  228.13
ALogP  -1.1013
MLogP  2.67
XLogP  2.427
HDA  3
HBD  1
Rotatable Bonds  1
TPSA  32.34
RO5 Violation  0