Drug Information

Drug ID:  NPD2208
Drug Name:  Isoaminile
Molecular Formula:  C16H24N2
Canonical SMILES:  CC(C(c1ccccc1)(C#N)CC(N(C)C)C)C
Standard InCHI:  InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3
Standard InCHIKey:  WFLSCFISQHLEED-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2208

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 0.8333 NPC231986
Intermediate Similarity 0.7738 NPC271642
Intermediate Similarity 0.7732 NPC474582
Intermediate Similarity 0.7634 NPC470926
Intermediate Similarity 0.7619 NPC98976
Intermediate Similarity 0.7529 NPC139658
Intermediate Similarity 0.75 NPC112609
Intermediate Similarity 0.75 NPC122327
Intermediate Similarity 0.75 NPC113000
Intermediate Similarity 0.7468 NPC50266
Intermediate Similarity 0.7442 NPC290638
Intermediate Similarity 0.7439 NPC200936
Intermediate Similarity 0.7426 NPC474695
Intermediate Similarity 0.7391 NPC60408
Intermediate Similarity 0.7342 NPC29680
Intermediate Similarity 0.7333 NPC104070
Intermediate Similarity 0.7326 NPC110264
Intermediate Similarity 0.7284 NPC178527
Intermediate Similarity 0.7253 NPC133162
Intermediate Similarity 0.7241 NPC325662
Intermediate Similarity 0.7241 NPC98269
Intermediate Similarity 0.7215 NPC210849
Intermediate Similarity 0.7215 NPC135924
Intermediate Similarity 0.7209 NPC276699
Intermediate Similarity 0.7176 NPC244738
Intermediate Similarity 0.716 NPC155172
Intermediate Similarity 0.716 NPC32312
Intermediate Similarity 0.716 NPC198023
Intermediate Similarity 0.7159 NPC12857
Intermediate Similarity 0.7143 NPC119677
Intermediate Similarity 0.7143 NPC474088
Intermediate Similarity 0.7143 NPC229235
Intermediate Similarity 0.7041 NPC329430
Intermediate Similarity 0.7037 NPC88566
Intermediate Similarity 0.7037 NPC45756
Remote Similarity 0.6961 NPC239854
Remote Similarity 0.6882 NPC169016
Remote Similarity 0.6854 NPC249018
Remote Similarity 0.6854 NPC3190
Remote Similarity 0.6848 NPC14326
Remote Similarity 0.6835 NPC65873
Remote Similarity 0.6835 NPC120441
Remote Similarity 0.6835 NPC300345
Remote Similarity 0.6835 NPC212114
Remote Similarity 0.6818 NPC246904
Remote Similarity 0.68 NPC25565
Remote Similarity 0.679 NPC238023
Remote Similarity 0.679 NPC310758
Remote Similarity 0.679 NPC248705
Remote Similarity 0.679 NPC54368
Remote Similarity 0.679 NPC150196
Remote Similarity 0.6782 NPC54269
Remote Similarity 0.6757 NPC473573
Remote Similarity 0.6744 NPC219246
Remote Similarity 0.6737 NPC258046
Remote Similarity 0.6733 NPC473501
Remote Similarity 0.6733 NPC475439
Remote Similarity 0.6709 NPC198841
Remote Similarity 0.6709 NPC269586
Remote Similarity 0.6707 NPC22786
Remote Similarity 0.6705 NPC299134
Remote Similarity 0.6703 NPC159661
Remote Similarity 0.67 NPC161972
Remote Similarity 0.67 NPC303045
Remote Similarity 0.6667 NPC147062
Remote Similarity 0.6667 NPC473031
Remote Similarity 0.6667 NPC322598
Remote Similarity 0.6667 NPC305602
Remote Similarity 0.6667 NPC473661
Remote Similarity 0.6667 NPC17497
Remote Similarity 0.6635 NPC291610
Remote Similarity 0.6634 NPC471320
Remote Similarity 0.6634 NPC471319
Remote Similarity 0.663 NPC475573
Remote Similarity 0.663 NPC475289
Remote Similarity 0.6627 NPC113670
Remote Similarity 0.6604 NPC167336
Remote Similarity 0.6604 NPC473418
Remote Similarity 0.66 NPC322040
Remote Similarity 0.6598 NPC12429
Remote Similarity 0.6598 NPC30445
Remote Similarity 0.6591 NPC212463
Remote Similarity 0.6588 NPC267443
Remote Similarity 0.6588 NPC6107
Remote Similarity 0.6585 NPC246588
Remote Similarity 0.6582 NPC277704
Remote Similarity 0.6582 NPC149436
Remote Similarity 0.6579 NPC264580
Remote Similarity 0.6569 NPC472258
Remote Similarity 0.6562 NPC203076
Remote Similarity 0.6543 NPC64270
Remote Similarity 0.6543 NPC8235
Remote Similarity 0.6538 NPC214200
Remote Similarity 0.6538 NPC228400
Remote Similarity 0.6531 NPC470877
Remote Similarity 0.6506 NPC66517
Remote Similarity 0.6506 NPC71009
Remote Similarity 0.6495 NPC471638
Remote Similarity 0.6471 NPC113837
Remote Similarity 0.6471 NPC289915
Remote Similarity 0.6465 NPC141139
Remote Similarity 0.6465 NPC74936
Remote Similarity 0.6465 NPC121872
Remote Similarity 0.6465 NPC316108
Remote Similarity 0.6465 NPC471307
Remote Similarity 0.6465 NPC78041
Remote Similarity 0.6465 NPC209764
Remote Similarity 0.6465 NPC159178
Remote Similarity 0.6463 NPC169110
Remote Similarity 0.6458 NPC3210
Remote Similarity 0.6437 NPC139416
Remote Similarity 0.6437 NPC297358
Remote Similarity 0.6437 NPC213570
Remote Similarity 0.6437 NPC246822
Remote Similarity 0.6436 NPC469330
Remote Similarity 0.6429 NPC21211
Remote Similarity 0.6408 NPC311242
Remote Similarity 0.64 NPC226438
Remote Similarity 0.64 NPC245259
Remote Similarity 0.6364 NPC65855
Remote Similarity 0.6364 NPC158854
Remote Similarity 0.6364 NPC292758
Remote Similarity 0.6356 NPC109151
Remote Similarity 0.6355 NPC194390
Remote Similarity 0.6355 NPC224610
Remote Similarity 0.6355 NPC88267
Remote Similarity 0.6355 NPC113326
Remote Similarity 0.6353 NPC291066
Remote Similarity 0.6341 NPC36357
Remote Similarity 0.6341 NPC114327
Remote Similarity 0.6322 NPC22760
Remote Similarity 0.6316 NPC230068
Remote Similarity 0.63 NPC172128
Remote Similarity 0.6292 NPC158028
Remote Similarity 0.6292 NPC135433
Remote Similarity 0.6292 NPC87099
Remote Similarity 0.6292 NPC280135
Remote Similarity 0.6292 NPC226999
Remote Similarity 0.6292 NPC1008
Remote Similarity 0.6292 NPC193578
Remote Similarity 0.6292 NPC39799
Remote Similarity 0.6275 NPC474974
Remote Similarity 0.6275 NPC471309
Remote Similarity 0.6275 NPC71140
Remote Similarity 0.6275 NPC7067
Remote Similarity 0.6273 NPC77294
Remote Similarity 0.6271 NPC316896
Remote Similarity 0.625 NPC473206
Remote Similarity 0.6239 NPC45033
Remote Similarity 0.6237 NPC103488
Remote Similarity 0.6226 NPC469457
Remote Similarity 0.6214 NPC256452
Remote Similarity 0.6214 NPC58674
Remote Similarity 0.6214 NPC108339
Remote Similarity 0.6207 NPC52330
Remote Similarity 0.6204 NPC275467
Remote Similarity 0.6204 NPC469974
Remote Similarity 0.6198 NPC79698
Remote Similarity 0.618 NPC251490
Remote Similarity 0.618 NPC72670
Remote Similarity 0.618 NPC263385
Remote Similarity 0.6163 NPC264470
Remote Similarity 0.6162 NPC53492
Remote Similarity 0.6147 NPC143516
Remote Similarity 0.6147 NPC476198
Remote Similarity 0.614 NPC276949
Remote Similarity 0.614 NPC35850
Remote Similarity 0.6139 NPC191444
Remote Similarity 0.6129 NPC298023
Remote Similarity 0.6121 NPC470544
Remote Similarity 0.6121 NPC313673
Remote Similarity 0.6118 NPC200745
Remote Similarity 0.6117 NPC246757
Remote Similarity 0.6117 NPC291070
Remote Similarity 0.6111 NPC125144
Remote Similarity 0.6111 NPC121708
Remote Similarity 0.6105 NPC157055
Remote Similarity 0.6105 NPC285716
Remote Similarity 0.6105 NPC17408
Remote Similarity 0.6105 NPC315216
Remote Similarity 0.6098 NPC478079
Remote Similarity 0.6091 NPC474973
Remote Similarity 0.6091 NPC474804
Remote Similarity 0.6091 NPC327481
Remote Similarity 0.6091 NPC130898
Remote Similarity 0.6087 NPC33742
Remote Similarity 0.6087 NPC307195
Remote Similarity 0.6075 NPC316797
Remote Similarity 0.6075 NPC289381
Remote Similarity 0.6075 NPC155847
Remote Similarity 0.6068 NPC470545
Remote Similarity 0.6064 NPC224544
Remote Similarity 0.6055 NPC226778
Remote Similarity 0.6055 NPC147000
Remote Similarity 0.6055 NPC304761
Remote Similarity 0.6055 NPC150254
Remote Similarity 0.6044 NPC1901
Remote Similarity 0.6042 NPC242628
Remote Similarity 0.604 NPC176858
Remote Similarity 0.604 NPC298115

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  244.19
ALogP  0.5189
MLogP  3
XLogP  5.01
HDA  2
HBD  0
Rotatable Bonds  10
TPSA  27.03
RO5 Violation  1