Drug Information

Drug ID:  NPD2243
Drug Name:  
Molecular Formula:  C16H26N2O
Canonical SMILES:  CC(N(C(C)C)CC(=[NH+]c1c(C)cccc1C)O)C
Standard InCHI:  InChI=1S/C16H26N2O/c1-11(2)18(12(3)4)10-15(19)17-16-13(5)8-7-9-14(16)6/h7-9,11-12H,10H2,1-6H3,(H,17,19)/p+1
Standard InCHIKey:  WLONBHCWIVIHHN-UHFFFAOYSA-O
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2243

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 0.8119 NPC78154
Intermediate Similarity 0.7404 NPC111233
Intermediate Similarity 0.7308 NPC473031
Intermediate Similarity 0.7228 NPC307456
Intermediate Similarity 0.717 NPC470877
Intermediate Similarity 0.7154 NPC316582
Intermediate Similarity 0.712 NPC328683
Intermediate Similarity 0.712 NPC283130
Intermediate Similarity 0.7107 NPC313673
Intermediate Similarity 0.7103 NPC121872
Intermediate Similarity 0.7103 NPC141139
Intermediate Similarity 0.7103 NPC74936
Intermediate Similarity 0.7103 NPC471307
Intermediate Similarity 0.7103 NPC209764
Intermediate Similarity 0.7103 NPC159178
Intermediate Similarity 0.7103 NPC78041
Intermediate Similarity 0.7091 NPC471320
Intermediate Similarity 0.7091 NPC471319
Intermediate Similarity 0.7087 NPC15839
Intermediate Similarity 0.7083 NPC205652
Intermediate Similarity 0.7083 NPC470550
Intermediate Similarity 0.708 NPC291610
Intermediate Similarity 0.7064 NPC469330
Intermediate Similarity 0.7049 NPC313449
Intermediate Similarity 0.7031 NPC476950
Intermediate Similarity 0.7018 NPC178681
Intermediate Similarity 0.7009 NPC164802
Remote Similarity 0.6992 NPC264580
Remote Similarity 0.6981 NPC262295
Remote Similarity 0.6937 NPC25565
Remote Similarity 0.6911 NPC192209
Remote Similarity 0.6909 NPC471309
Remote Similarity 0.6899 NPC478079
Remote Similarity 0.688 NPC317564
Remote Similarity 0.6875 NPC473501
Remote Similarity 0.6875 NPC475439
Remote Similarity 0.687 NPC474430
Remote Similarity 0.686 NPC296163
Remote Similarity 0.686 NPC187036
Remote Similarity 0.6855 NPC228515
Remote Similarity 0.6847 NPC303045
Remote Similarity 0.6847 NPC161972
Remote Similarity 0.6847 NPC108339
Remote Similarity 0.6838 NPC243162
Remote Similarity 0.6818 NPC476685
Remote Similarity 0.6818 NPC476687
Remote Similarity 0.6818 NPC476689
Remote Similarity 0.6789 NPC92689
Remote Similarity 0.678 NPC37584
Remote Similarity 0.6765 NPC12857
Remote Similarity 0.6761 NPC187951
Remote Similarity 0.6759 NPC12429
Remote Similarity 0.6759 NPC30445
Remote Similarity 0.6757 NPC476483
Remote Similarity 0.6733 NPC271642
Remote Similarity 0.6729 NPC203076
Remote Similarity 0.6727 NPC226438
Remote Similarity 0.6726 NPC311242
Remote Similarity 0.6723 NPC302790
Remote Similarity 0.6693 NPC475915
Remote Similarity 0.6667 NPC14326
Remote Similarity 0.6667 NPC275467
Remote Similarity 0.6667 NPC98269
Remote Similarity 0.6667 NPC472245
Remote Similarity 0.6667 NPC471638
Remote Similarity 0.6667 NPC325662
Remote Similarity 0.6643 NPC472103
Remote Similarity 0.6636 NPC3210
Remote Similarity 0.6636 NPC316108
Remote Similarity 0.6636 NPC191444
Remote Similarity 0.6634 NPC98976
Remote Similarity 0.6613 NPC288232
Remote Similarity 0.6604 NPC119677
Remote Similarity 0.6593 NPC313352
Remote Similarity 0.6591 NPC150863
Remote Similarity 0.6585 NPC276949
Remote Similarity 0.6585 NPC35850
Remote Similarity 0.6585 NPC314141
Remote Similarity 0.6583 NPC77294
Remote Similarity 0.6577 NPC245259
Remote Similarity 0.6577 NPC470926
Remote Similarity 0.6575 NPC207726
Remote Similarity 0.6575 NPC38736
Remote Similarity 0.6571 NPC231986
Remote Similarity 0.6569 NPC122553
Remote Similarity 0.6562 NPC71684
Remote Similarity 0.656 NPC147957
Remote Similarity 0.6555 NPC327481
Remote Similarity 0.6549 NPC329430
Remote Similarity 0.6547 NPC316202
Remote Similarity 0.6545 NPC176858
Remote Similarity 0.6545 NPC173991
Remote Similarity 0.6542 NPC169016
Remote Similarity 0.6541 NPC226662
Remote Similarity 0.6532 NPC33742
Remote Similarity 0.6528 NPC37548
Remote Similarity 0.6525 NPC88267
Remote Similarity 0.6525 NPC224610
Remote Similarity 0.6525 NPC194390
Remote Similarity 0.6525 NPC113326
Remote Similarity 0.6518 NPC108800
Remote Similarity 0.651 NPC68650
Remote Similarity 0.6503 NPC254798
Remote Similarity 0.6496 NPC239854
Remote Similarity 0.6489 NPC474926
Remote Similarity 0.6471 NPC184437
Remote Similarity 0.6457 NPC220698
Remote Similarity 0.6454 NPC314287
Remote Similarity 0.6449 NPC287358
Remote Similarity 0.6443 NPC67056
Remote Similarity 0.6441 NPC202613
Remote Similarity 0.6441 NPC471317
Remote Similarity 0.6441 NPC471310
Remote Similarity 0.6441 NPC164859
Remote Similarity 0.6439 NPC252794
Remote Similarity 0.6439 NPC322433
Remote Similarity 0.6435 NPC472258
Remote Similarity 0.6434 NPC314372
Remote Similarity 0.6434 NPC264589
Remote Similarity 0.6429 NPC239357
Remote Similarity 0.6429 NPC470544
Remote Similarity 0.6424 NPC194640
Remote Similarity 0.6419 NPC84317
Remote Similarity 0.6418 NPC280807
Remote Similarity 0.6418 NPC314431
Remote Similarity 0.6417 NPC473498
Remote Similarity 0.6414 NPC124005
Remote Similarity 0.6408 NPC139658
Remote Similarity 0.6408 NPC190296
Remote Similarity 0.6406 NPC177684
Remote Similarity 0.6406 NPC291962
Remote Similarity 0.6404 NPC58674
Remote Similarity 0.64 NPC219246
Remote Similarity 0.6393 NPC470127
Remote Similarity 0.6391 NPC145754
Remote Similarity 0.6389 NPC129042
Remote Similarity 0.6378 NPC470545
Remote Similarity 0.6376 NPC104345
Remote Similarity 0.6373 NPC113000
Remote Similarity 0.6373 NPC112609
Remote Similarity 0.6373 NPC122327
Remote Similarity 0.6373 NPC299134
Remote Similarity 0.6371 NPC474584
Remote Similarity 0.637 NPC105818
Remote Similarity 0.637 NPC24678
Remote Similarity 0.6364 NPC101719
Remote Similarity 0.6364 NPC172170
Remote Similarity 0.6364 NPC116519
Remote Similarity 0.6364 NPC325013
Remote Similarity 0.6364 NPC79618
Remote Similarity 0.6364 NPC242556
Remote Similarity 0.6358 NPC16667
Remote Similarity 0.6357 NPC161956
Remote Similarity 0.6357 NPC279385
Remote Similarity 0.6357 NPC112373
Remote Similarity 0.6357 NPC179605
Remote Similarity 0.6357 NPC258531
Remote Similarity 0.6356 NPC329375
Remote Similarity 0.6351 NPC470507
Remote Similarity 0.635 NPC162417
Remote Similarity 0.635 NPC316104
Remote Similarity 0.6349 NPC101139
Remote Similarity 0.6346 NPC290638
Remote Similarity 0.6343 NPC101372
Remote Similarity 0.6341 NPC319579
Remote Similarity 0.6339 NPC172128
Remote Similarity 0.6338 NPC63157
Remote Similarity 0.6338 NPC473868
Remote Similarity 0.6333 NPC154478
Remote Similarity 0.6333 NPC143516
Remote Similarity 0.6328 NPC470546
Remote Similarity 0.6325 NPC12730
Remote Similarity 0.6324 NPC40364
Remote Similarity 0.6319 NPC472100
Remote Similarity 0.6316 NPC472587
Remote Similarity 0.6309 NPC285469
Remote Similarity 0.6308 NPC103292
Remote Similarity 0.6306 NPC262393
Remote Similarity 0.6296 NPC104070
Remote Similarity 0.6296 NPC134825
Remote Similarity 0.6296 NPC9856
Remote Similarity 0.6294 NPC311330
Remote Similarity 0.6288 NPC222466
Remote Similarity 0.6288 NPC22746
Remote Similarity 0.6286 NPC83214
Remote Similarity 0.6284 NPC469763
Remote Similarity 0.6284 NPC469760
Remote Similarity 0.6284 NPC25008
Remote Similarity 0.6284 NPC469765
Remote Similarity 0.6284 NPC469786
Remote Similarity 0.6284 NPC73952
Remote Similarity 0.6284 NPC259644
Remote Similarity 0.6281 NPC130898
Remote Similarity 0.6281 NPC474973
Remote Similarity 0.6281 NPC471447
Remote Similarity 0.6281 NPC474804
Remote Similarity 0.6281 NPC45033
Remote Similarity 0.6279 NPC226143
Remote Similarity 0.6277 NPC475450
Remote Similarity 0.6275 NPC470508

Drug Structure

External Identifiers

TTD   DIB015750
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   53956
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  263.21
ALogP  -0.4606
MLogP  2.89
XLogP  4.236
HDA  2
HBD  2
Rotatable Bonds  12
TPSA  37.44
RO5 Violation  0