Drug Information

Drug ID:  NPD2005
Drug Name:  FR-115427
Molecular Formula:  C16H17N
Canonical SMILES:  C[C@@]1(NCCc2c1cccc2)c1ccccc1
Standard InCHI:  InChI=1S/C16H17N/c1-16(14-8-3-2-4-9-14)15-10-6-5-7-13(15)11-12-17-16/h2-10,17H,11-12H2,1H3/t16-/m1/s1
Standard InCHIKey:  TUTBQGAMVCUYQM-MRXNPFEDSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2005

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
High Similarity 0.9667 NPC329430
High Similarity 0.9121 NPC470926
High Similarity 0.8989 NPC258046
High Similarity 0.8764 NPC169016
Intermediate Similarity 0.8444 NPC104070
Intermediate Similarity 0.8352 NPC133162
Intermediate Similarity 0.83 NPC239854
Intermediate Similarity 0.809 NPC12857
Intermediate Similarity 0.8043 NPC119677
Intermediate Similarity 0.7865 NPC139658
Intermediate Similarity 0.7778 NPC325662
Intermediate Similarity 0.7778 NPC98269
Intermediate Similarity 0.7778 NPC322040
Intermediate Similarity 0.7667 NPC271642
Intermediate Similarity 0.7565 NPC475915
Intermediate Similarity 0.7556 NPC98976
Intermediate Similarity 0.7526 NPC60408
Intermediate Similarity 0.7456 NPC320656
Intermediate Similarity 0.7444 NPC122327
Intermediate Similarity 0.7444 NPC113000
Intermediate Similarity 0.7444 NPC112609
Intermediate Similarity 0.7429 NPC291610
Intermediate Similarity 0.7426 NPC469330
Intermediate Similarity 0.7391 NPC290638
Intermediate Similarity 0.7383 NPC474695
Intermediate Similarity 0.7363 NPC276699
Intermediate Similarity 0.7353 NPC108339
Intermediate Similarity 0.7303 NPC229235
Intermediate Similarity 0.7303 NPC219246
Intermediate Similarity 0.7282 NPC471320
Intermediate Similarity 0.7282 NPC471319
Intermediate Similarity 0.7263 NPC231986
Intermediate Similarity 0.7248 NPC79618
Intermediate Similarity 0.7248 NPC434
Intermediate Similarity 0.7107 NPC252794
Intermediate Similarity 0.703 NPC176858
Intermediate Similarity 0.7027 NPC302790
Remote Similarity 0.699 NPC108800
Remote Similarity 0.6961 NPC191444
Remote Similarity 0.6852 NPC474582
Remote Similarity 0.6833 NPC314192
Remote Similarity 0.6765 NPC30445
Remote Similarity 0.6757 NPC473418
Remote Similarity 0.6757 NPC167336
Remote Similarity 0.6702 NPC299134
Remote Similarity 0.6667 NPC473031
Remote Similarity 0.6667 NPC305602
Remote Similarity 0.6667 NPC17497
Remote Similarity 0.664 NPC145754
Remote Similarity 0.6639 NPC313449
Remote Similarity 0.663 NPC246822
Remote Similarity 0.663 NPC139416
Remote Similarity 0.663 NPC213570
Remote Similarity 0.6614 NPC126458
Remote Similarity 0.6604 NPC7067
Remote Similarity 0.6596 NPC54269
Remote Similarity 0.6596 NPC244738
Remote Similarity 0.6591 NPC170170
Remote Similarity 0.6591 NPC211468
Remote Similarity 0.6591 NPC219233
Remote Similarity 0.6587 NPC40488
Remote Similarity 0.6583 NPC264580
Remote Similarity 0.6569 NPC203076
Remote Similarity 0.6559 NPC72670
Remote Similarity 0.6556 NPC291066
Remote Similarity 0.6556 NPC155172
Remote Similarity 0.6555 NPC313673
Remote Similarity 0.6549 NPC473498
Remote Similarity 0.6541 NPC323123
Remote Similarity 0.6538 NPC470877
Remote Similarity 0.6532 NPC217277
Remote Similarity 0.6531 NPC159661
Remote Similarity 0.6522 NPC24777
Remote Similarity 0.6522 NPC65855
Remote Similarity 0.6522 NPC292758
Remote Similarity 0.6517 NPC71009
Remote Similarity 0.6517 NPC22786
Remote Similarity 0.6495 NPC249018
Remote Similarity 0.6495 NPC3190
Remote Similarity 0.6489 NPC158028
Remote Similarity 0.6489 NPC226999
Remote Similarity 0.6489 NPC39799
Remote Similarity 0.6489 NPC280135
Remote Similarity 0.6489 NPC1008
Remote Similarity 0.6489 NPC87099
Remote Similarity 0.6489 NPC135433
Remote Similarity 0.6489 NPC193578
Remote Similarity 0.6476 NPC78041
Remote Similarity 0.6476 NPC471307
Remote Similarity 0.6476 NPC141139
Remote Similarity 0.6476 NPC121872
Remote Similarity 0.6476 NPC209764
Remote Similarity 0.6476 NPC159178
Remote Similarity 0.6476 NPC74936
Remote Similarity 0.6471 NPC229477
Remote Similarity 0.6465 NPC315216
Remote Similarity 0.6458 NPC307195
Remote Similarity 0.6444 NPC113670
Remote Similarity 0.6442 NPC111233
Remote Similarity 0.6441 NPC187036
Remote Similarity 0.6436 NPC474088
Remote Similarity 0.6436 NPC134825
Remote Similarity 0.6435 NPC77294
Remote Similarity 0.6413 NPC267443
Remote Similarity 0.6404 NPC310758
Remote Similarity 0.6404 NPC246588
Remote Similarity 0.6404 NPC238023
Remote Similarity 0.6404 NPC210849
Remote Similarity 0.6383 NPC263385
Remote Similarity 0.6383 NPC251490
Remote Similarity 0.6372 NPC275467
Remote Similarity 0.6364 NPC192209
Remote Similarity 0.6355 NPC473661
Remote Similarity 0.6354 NPC96835
Remote Similarity 0.6354 NPC258492
Remote Similarity 0.6336 NPC313352
Remote Similarity 0.6333 NPC101139
Remote Similarity 0.6331 NPC109787
Remote Similarity 0.6299 NPC119326
Remote Similarity 0.6296 NPC471309
Remote Similarity 0.629 NPC273830
Remote Similarity 0.6277 NPC200936
Remote Similarity 0.6273 NPC311242
Remote Similarity 0.627 NPC192533
Remote Similarity 0.6263 NPC66270
Remote Similarity 0.6263 NPC255345
Remote Similarity 0.6263 NPC245896
Remote Similarity 0.626 NPC149379
Remote Similarity 0.625 NPC1901
Remote Similarity 0.625 NPC246904
Remote Similarity 0.6241 NPC478140
Remote Similarity 0.6241 NPC60538
Remote Similarity 0.6241 NPC207824
Remote Similarity 0.624 NPC268534
Remote Similarity 0.6237 NPC6107
Remote Similarity 0.6228 NPC147000
Remote Similarity 0.6228 NPC226778
Remote Similarity 0.6228 NPC150254
Remote Similarity 0.6228 NPC304761
Remote Similarity 0.6224 NPC110264
Remote Similarity 0.6222 NPC135924
Remote Similarity 0.622 NPC79698
Remote Similarity 0.621 NPC326232
Remote Similarity 0.6198 NPC288232
Remote Similarity 0.6196 NPC32312
Remote Similarity 0.6196 NPC198023
Remote Similarity 0.6195 NPC327226
Remote Similarity 0.619 NPC262295
Remote Similarity 0.6187 NPC264589
Remote Similarity 0.6183 NPC473962
Remote Similarity 0.618 NPC36357
Remote Similarity 0.618 NPC114327
Remote Similarity 0.6174 NPC67043
Remote Similarity 0.6167 NPC296163
Remote Similarity 0.616 NPC71684
Remote Similarity 0.6154 NPC76213
Remote Similarity 0.6154 NPC66517
Remote Similarity 0.6154 NPC277669
Remote Similarity 0.6154 NPC29680
Remote Similarity 0.6147 NPC291070
Remote Similarity 0.6147 NPC246757
Remote Similarity 0.6139 NPC50063
Remote Similarity 0.6136 NPC302171
Remote Similarity 0.6136 NPC33338
Remote Similarity 0.6136 NPC300020
Remote Similarity 0.6132 NPC12429
Remote Similarity 0.6129 NPC113837
Remote Similarity 0.6129 NPC178527
Remote Similarity 0.6129 NPC289915
Remote Similarity 0.6127 NPC33421
Remote Similarity 0.6124 NPC478079
Remote Similarity 0.6116 NPC113099
Remote Similarity 0.6105 NPC473206
Remote Similarity 0.6087 NPC88566
Remote Similarity 0.6087 NPC45756
Remote Similarity 0.6087 NPC21211
Remote Similarity 0.6077 NPC8305
Remote Similarity 0.6077 NPC328590
Remote Similarity 0.6077 NPC66177
Remote Similarity 0.6077 NPC268763
Remote Similarity 0.6075 NPC173991
Remote Similarity 0.6074 NPC325252
Remote Similarity 0.6069 NPC477564
Remote Similarity 0.6069 NPC2295
Remote Similarity 0.6068 NPC55529
Remote Similarity 0.6067 NPC65873
Remote Similarity 0.6067 NPC300345
Remote Similarity 0.6067 NPC212114
Remote Similarity 0.6067 NPC120441
Remote Similarity 0.6066 NPC473573
Remote Similarity 0.6061 NPC282398
Remote Similarity 0.6058 NPC314682
Remote Similarity 0.605 NPC319579
Remote Similarity 0.6047 NPC318965
Remote Similarity 0.6047 NPC245244
Remote Similarity 0.6047 NPC146373
Remote Similarity 0.6047 NPC166424
Remote Similarity 0.6044 NPC248705
Remote Similarity 0.6044 NPC150196
Remote Similarity 0.6044 NPC54368

Drug Structure

External Identifiers

TTD   DIB009137
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  223.14
ALogP  0.0014
MLogP  3.11
XLogP  5.931
HDA  1
HBD  1
Rotatable Bonds  2
TPSA  12.03
RO5 Violation  1