Drug Information

Drug ID:  NPD1617
Drug Name:  NPS-846
Molecular Formula:  C15H15F2N
Canonical SMILES:  NCCC(c1cccc(c1)F)c1cccc(c1)F
Standard InCHI:  InChI=1S/C15H15F2N/c16-13-5-1-3-11(9-13)15(7-8-18)12-4-2-6-14(17)10-12/h1-6,9-10,15H,7-8,18H2
Standard InCHIKey:  RYGVSIREAYKXBQ-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1617

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 0.8533 NPC229235
Intermediate Similarity 0.8333 NPC276699
Intermediate Similarity 0.8205 NPC113000
Intermediate Similarity 0.8205 NPC122327
Intermediate Similarity 0.8205 NPC112609
Intermediate Similarity 0.8193 NPC119677
Intermediate Similarity 0.8125 NPC290638
Intermediate Similarity 0.8 NPC139658
Intermediate Similarity 0.7901 NPC98269
Intermediate Similarity 0.7901 NPC325662
Intermediate Similarity 0.7882 NPC133162
Intermediate Similarity 0.7882 NPC169016
Intermediate Similarity 0.7821 NPC219246
Intermediate Similarity 0.7816 NPC60408
Intermediate Similarity 0.7733 NPC113670
Intermediate Similarity 0.7703 NPC246588
Intermediate Similarity 0.75 NPC258046
Intermediate Similarity 0.7467 NPC135924
Intermediate Similarity 0.7436 NPC267443
Intermediate Similarity 0.7432 NPC36357
Intermediate Similarity 0.7432 NPC114327
Intermediate Similarity 0.7419 NPC329430
Intermediate Similarity 0.7407 NPC244738
Intermediate Similarity 0.7403 NPC291066
Intermediate Similarity 0.7381 NPC12857
Intermediate Similarity 0.7368 NPC71009
Intermediate Similarity 0.7368 NPC22786
Intermediate Similarity 0.7273 NPC88566
Intermediate Similarity 0.7253 NPC176858
Intermediate Similarity 0.725 NPC213570
Intermediate Similarity 0.725 NPC139416
Intermediate Similarity 0.725 NPC246822
Intermediate Similarity 0.725 NPC473206
Intermediate Similarity 0.7179 NPC198023
Intermediate Similarity 0.7179 NPC155172
Intermediate Similarity 0.7179 NPC32312
Intermediate Similarity 0.7174 NPC191444
Intermediate Similarity 0.7162 NPC198841
Intermediate Similarity 0.716 NPC72670
Intermediate Similarity 0.716 NPC251490
Intermediate Similarity 0.716 NPC263385
Intermediate Similarity 0.7143 NPC29680
Intermediate Similarity 0.7143 NPC200745
Intermediate Similarity 0.7073 NPC87099
Intermediate Similarity 0.7073 NPC135433
Intermediate Similarity 0.7073 NPC158028
Intermediate Similarity 0.7073 NPC193578
Intermediate Similarity 0.7073 NPC226999
Intermediate Similarity 0.7073 NPC1008
Intermediate Similarity 0.7073 NPC280135
Intermediate Similarity 0.7073 NPC39799
Intermediate Similarity 0.7067 NPC212114
Intermediate Similarity 0.7067 NPC120441
Intermediate Similarity 0.7067 NPC65873
Intermediate Similarity 0.7067 NPC300345
Intermediate Similarity 0.7051 NPC45756
Intermediate Similarity 0.7051 NPC50266
Intermediate Similarity 0.7027 NPC149436
Intermediate Similarity 0.7024 NPC98976
Intermediate Similarity 0.7013 NPC248705
Intermediate Similarity 0.7013 NPC150196
Intermediate Similarity 0.7013 NPC238023
Intermediate Similarity 0.7013 NPC310758
Intermediate Similarity 0.7013 NPC54368
Intermediate Similarity 0.7013 NPC210849
Remote Similarity 0.6988 NPC54269
Remote Similarity 0.6988 NPC1901
Remote Similarity 0.6966 NPC104070
Remote Similarity 0.6941 NPC271642
Remote Similarity 0.6933 NPC269586
Remote Similarity 0.6932 NPC231986
Remote Similarity 0.6923 NPC66517
Remote Similarity 0.6923 NPC203076
Remote Similarity 0.6915 NPC470926
Remote Similarity 0.6905 NPC299134
Remote Similarity 0.6905 NPC96835
Remote Similarity 0.6905 NPC258492
Remote Similarity 0.6883 NPC147062
Remote Similarity 0.6875 NPC36440
Remote Similarity 0.6875 NPC178527
Remote Similarity 0.6842 NPC108800
Remote Similarity 0.6835 NPC21211
Remote Similarity 0.6829 NPC200936
Remote Similarity 0.6824 NPC307195
Remote Similarity 0.68 NPC277704
Remote Similarity 0.679 NPC6107
Remote Similarity 0.6774 NPC30445
Remote Similarity 0.6753 NPC64270
Remote Similarity 0.6753 NPC8235
Remote Similarity 0.675 NPC264470
Remote Similarity 0.6744 NPC110264
Remote Similarity 0.6705 NPC159661
Remote Similarity 0.6701 NPC108339
Remote Similarity 0.6667 NPC113837
Remote Similarity 0.6667 NPC289915
Remote Similarity 0.6667 NPC169110
Remote Similarity 0.6667 NPC249018
Remote Similarity 0.6667 NPC3190
Remote Similarity 0.6627 NPC297358
Remote Similarity 0.6627 NPC5324
Remote Similarity 0.6598 NPC246757
Remote Similarity 0.6598 NPC291070
Remote Similarity 0.6598 NPC469330
Remote Similarity 0.6598 NPC7067
Remote Similarity 0.6598 NPC322040
Remote Similarity 0.6593 NPC474088
Remote Similarity 0.6591 NPC245896
Remote Similarity 0.6591 NPC66270
Remote Similarity 0.6591 NPC255345
Remote Similarity 0.6531 NPC20142
Remote Similarity 0.6531 NPC215351
Remote Similarity 0.6506 NPC22760
Remote Similarity 0.6484 NPC14326
Remote Similarity 0.6477 NPC9796
Remote Similarity 0.6471 NPC125144
Remote Similarity 0.6471 NPC121708
Remote Similarity 0.6458 NPC172128
Remote Similarity 0.6444 NPC315216
Remote Similarity 0.6444 NPC50063
Remote Similarity 0.6444 NPC192623
Remote Similarity 0.6429 NPC471309
Remote Similarity 0.6421 NPC111233
Remote Similarity 0.64 NPC293628
Remote Similarity 0.64 NPC122493
Remote Similarity 0.64 NPC10781
Remote Similarity 0.64 NPC324569
Remote Similarity 0.6395 NPC212463
Remote Similarity 0.6386 NPC52330
Remote Similarity 0.6375 NPC45255
Remote Similarity 0.6373 NPC474582
Remote Similarity 0.6337 NPC303611
Remote Similarity 0.6337 NPC108606
Remote Similarity 0.6337 NPC226096
Remote Similarity 0.6337 NPC164514
Remote Similarity 0.6337 NPC290515
Remote Similarity 0.6333 NPC272260
Remote Similarity 0.6316 NPC17497
Remote Similarity 0.6316 NPC305602
Remote Similarity 0.6316 NPC473031
Remote Similarity 0.6316 NPC471638
Remote Similarity 0.6311 NPC239854
Remote Similarity 0.63 NPC471320
Remote Similarity 0.63 NPC471319
Remote Similarity 0.6292 NPC298023
Remote Similarity 0.6289 NPC316108
Remote Similarity 0.6275 NPC125732
Remote Similarity 0.6264 NPC475289
Remote Similarity 0.6264 NPC164449
Remote Similarity 0.6264 NPC95868
Remote Similarity 0.6264 NPC184030
Remote Similarity 0.6264 NPC475573
Remote Similarity 0.6264 NPC477703
Remote Similarity 0.6264 NPC309279
Remote Similarity 0.625 NPC12429
Remote Similarity 0.625 NPC147578
Remote Similarity 0.6238 NPC311242
Remote Similarity 0.6224 NPC226438
Remote Similarity 0.6222 NPC224544
Remote Similarity 0.6222 NPC103488
Remote Similarity 0.6214 NPC469457
Remote Similarity 0.62 NPC161972
Remote Similarity 0.62 NPC303045
Remote Similarity 0.6196 NPC273033
Remote Similarity 0.6196 NPC12936
Remote Similarity 0.619 NPC275467
Remote Similarity 0.6186 NPC470877
Remote Similarity 0.618 NPC35599
Remote Similarity 0.6173 NPC200624
Remote Similarity 0.617 NPC95429
Remote Similarity 0.6163 NPC95289
Remote Similarity 0.6154 NPC151405
Remote Similarity 0.6154 NPC327226
Remote Similarity 0.6154 NPC139901
Remote Similarity 0.6147 NPC319579
Remote Similarity 0.6147 NPC313981
Remote Similarity 0.6146 NPC262295
Remote Similarity 0.614 NPC320656
Remote Similarity 0.6132 NPC474695
Remote Similarity 0.6129 NPC121478
Remote Similarity 0.6129 NPC73637
Remote Similarity 0.6122 NPC78041
Remote Similarity 0.6122 NPC141139
Remote Similarity 0.6122 NPC209764
Remote Similarity 0.6122 NPC121872
Remote Similarity 0.6122 NPC74936
Remote Similarity 0.6122 NPC159178
Remote Similarity 0.6122 NPC471307
Remote Similarity 0.6118 NPC311343
Remote Similarity 0.6118 NPC78954
Remote Similarity 0.6118 NPC239931
Remote Similarity 0.6118 NPC82770
Remote Similarity 0.6111 NPC179726
Remote Similarity 0.6105 NPC3210
Remote Similarity 0.6095 NPC68055
Remote Similarity 0.6092 NPC208302
Remote Similarity 0.6092 NPC74458
Remote Similarity 0.6087 NPC157055
Remote Similarity 0.6087 NPC285716
Remote Similarity 0.6087 NPC71664
Remote Similarity 0.6087 NPC17408

Drug Structure

External Identifiers

TTD   DIB002816
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  247.12
ALogP  -0.1978
MLogP  2.78
XLogP  4.914
HDA  1
HBD  1
Rotatable Bonds  7
TPSA  26.02
RO5 Violation  0