Drug Information

Drug ID:  NPD2002
Drug Name:  delucemine
Molecular Formula:  C16H17F2N
Canonical SMILES:  CNCCC(c1cccc(c1)F)c1cccc(c1)F
Standard InCHI:  InChI=1S/C16H17F2N/c1-19-9-8-16(12-4-2-6-14(17)10-12)13-5-3-7-15(18)11-13/h2-7,10-11,16,19H,8-9H2,1H3
Standard InCHIKey:  MUGNLPWYHGOJEG-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2002

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 0.8706 NPC133162
Intermediate Similarity 0.8415 NPC139658
Intermediate Similarity 0.8276 NPC169016
Intermediate Similarity 0.7979 NPC329430
Intermediate Similarity 0.7857 NPC276699
Intermediate Similarity 0.7805 NPC229235
Intermediate Similarity 0.7802 NPC60408
Intermediate Similarity 0.7791 NPC12857
Intermediate Similarity 0.7753 NPC119677
Intermediate Similarity 0.7738 NPC112609
Intermediate Similarity 0.7738 NPC122327
Intermediate Similarity 0.7738 NPC113000
Intermediate Similarity 0.7692 NPC258046
Intermediate Similarity 0.7674 NPC290638
Intermediate Similarity 0.7528 NPC231986
Intermediate Similarity 0.7474 NPC470926
Intermediate Similarity 0.7471 NPC98269
Intermediate Similarity 0.7471 NPC325662
Intermediate Similarity 0.7356 NPC271642
Intermediate Similarity 0.7241 NPC98976
Intermediate Similarity 0.7176 NPC219246
Intermediate Similarity 0.7174 NPC104070
Intermediate Similarity 0.716 NPC22786
Intermediate Similarity 0.7073 NPC113670
Intermediate Similarity 0.7071 NPC108339
Intermediate Similarity 0.7037 NPC135924
Intermediate Similarity 0.7037 NPC210849
Intermediate Similarity 0.7037 NPC246588
Intermediate Similarity 0.7024 NPC267443
Intermediate Similarity 0.7011 NPC244738
Intermediate Similarity 0.7011 NPC54269
Intermediate Similarity 0.7 NPC471319
Intermediate Similarity 0.7 NPC471320
Remote Similarity 0.6988 NPC32312
Remote Similarity 0.6988 NPC198023
Remote Similarity 0.6988 NPC155172
Remote Similarity 0.697 NPC469330
Remote Similarity 0.6947 NPC203076
Remote Similarity 0.6893 NPC474582
Remote Similarity 0.6867 NPC45756
Remote Similarity 0.6867 NPC88566
Remote Similarity 0.686 NPC246822
Remote Similarity 0.686 NPC139416
Remote Similarity 0.686 NPC213570
Remote Similarity 0.6827 NPC239854
Remote Similarity 0.6809 NPC474088
Remote Similarity 0.68 NPC7067
Remote Similarity 0.679 NPC114327
Remote Similarity 0.679 NPC36357
Remote Similarity 0.6786 NPC291066
Remote Similarity 0.6754 NPC320656
Remote Similarity 0.6747 NPC29680
Remote Similarity 0.6747 NPC71009
Remote Similarity 0.6739 NPC159661
Remote Similarity 0.6735 NPC176858
Remote Similarity 0.6706 NPC178527
Remote Similarity 0.6705 NPC1008
Remote Similarity 0.6705 NPC87099
Remote Similarity 0.6705 NPC158028
Remote Similarity 0.6705 NPC280135
Remote Similarity 0.6705 NPC135433
Remote Similarity 0.6705 NPC226999
Remote Similarity 0.6705 NPC193578
Remote Similarity 0.6705 NPC39799
Remote Similarity 0.6703 NPC3190
Remote Similarity 0.6703 NPC249018
Remote Similarity 0.6702 NPC14326
Remote Similarity 0.6667 NPC212114
Remote Similarity 0.6667 NPC191444
Remote Similarity 0.6667 NPC65873
Remote Similarity 0.6667 NPC473206
Remote Similarity 0.6667 NPC120441
Remote Similarity 0.6667 NPC300345
Remote Similarity 0.6636 NPC474695
Remote Similarity 0.6634 NPC471309
Remote Similarity 0.6634 NPC322040
Remote Similarity 0.6627 NPC150196
Remote Similarity 0.6627 NPC310758
Remote Similarity 0.6627 NPC54368
Remote Similarity 0.6627 NPC238023
Remote Similarity 0.6627 NPC248705
Remote Similarity 0.6591 NPC251490
Remote Similarity 0.6591 NPC72670
Remote Similarity 0.6591 NPC263385
Remote Similarity 0.6556 NPC299134
Remote Similarity 0.6548 NPC200745
Remote Similarity 0.6543 NPC198841
Remote Similarity 0.6543 NPC269586
Remote Similarity 0.6542 NPC275467
Remote Similarity 0.6531 NPC473031
Remote Similarity 0.6531 NPC17497
Remote Similarity 0.6531 NPC305602
Remote Similarity 0.6509 NPC327226
Remote Similarity 0.6506 NPC147062
Remote Similarity 0.65 NPC172128
Remote Similarity 0.6489 NPC315216
Remote Similarity 0.6484 NPC307195
Remote Similarity 0.6481 NPC167336
Remote Similarity 0.6477 NPC297358
Remote Similarity 0.6477 NPC200936
Remote Similarity 0.6471 NPC50266
Remote Similarity 0.6465 NPC12429
Remote Similarity 0.6465 NPC30445
Remote Similarity 0.6455 NPC77294
Remote Similarity 0.6444 NPC1901
Remote Similarity 0.6441 NPC475915
Remote Similarity 0.6437 NPC6107
Remote Similarity 0.6422 NPC473498
Remote Similarity 0.642 NPC149436
Remote Similarity 0.642 NPC277704
Remote Similarity 0.6417 NPC328267
Remote Similarity 0.6413 NPC110264
Remote Similarity 0.64 NPC470877
Remote Similarity 0.6389 NPC147000
Remote Similarity 0.6389 NPC304761
Remote Similarity 0.6389 NPC226778
Remote Similarity 0.6389 NPC150254
Remote Similarity 0.6386 NPC64270
Remote Similarity 0.6386 NPC8235
Remote Similarity 0.6374 NPC258492
Remote Similarity 0.6374 NPC96835
Remote Similarity 0.6373 NPC473661
Remote Similarity 0.6373 NPC108800
Remote Similarity 0.6364 NPC22760
Remote Similarity 0.6355 NPC291610
Remote Similarity 0.6353 NPC66517
Remote Similarity 0.6344 NPC9796
Remote Similarity 0.6337 NPC141139
Remote Similarity 0.6337 NPC209764
Remote Similarity 0.6337 NPC121872
Remote Similarity 0.6337 NPC74936
Remote Similarity 0.6337 NPC78041
Remote Similarity 0.6337 NPC471307
Remote Similarity 0.6337 NPC159178
Remote Similarity 0.633 NPC67043
Remote Similarity 0.633 NPC473418
Remote Similarity 0.6327 NPC3210
Remote Similarity 0.6322 NPC289915
Remote Similarity 0.6322 NPC113837
Remote Similarity 0.6322 NPC36440
Remote Similarity 0.6316 NPC475289
Remote Similarity 0.6316 NPC475573
Remote Similarity 0.6311 NPC291070
Remote Similarity 0.6311 NPC246757
Remote Similarity 0.631 NPC169110
Remote Similarity 0.6303 NPC71684
Remote Similarity 0.6286 NPC311242
Remote Similarity 0.6279 NPC21211
Remote Similarity 0.6277 NPC255345
Remote Similarity 0.6277 NPC245896
Remote Similarity 0.6277 NPC66270
Remote Similarity 0.6273 NPC45033
Remote Similarity 0.6262 NPC469457
Remote Similarity 0.6262 NPC316797
Remote Similarity 0.625 NPC24777
Remote Similarity 0.625 NPC292758
Remote Similarity 0.625 NPC303045
Remote Similarity 0.625 NPC161972
Remote Similarity 0.625 NPC65855
Remote Similarity 0.6224 NPC95429
Remote Similarity 0.6216 NPC434
Remote Similarity 0.6216 NPC79618
Remote Similarity 0.6211 NPC272260
Remote Similarity 0.6207 NPC264470
Remote Similarity 0.62 NPC471638
Remote Similarity 0.6195 NPC319579
Remote Similarity 0.619 NPC25565
Remote Similarity 0.6179 NPC252794
Remote Similarity 0.6179 NPC119326
Remote Similarity 0.6167 NPC316896
Remote Similarity 0.6167 NPC273830
Remote Similarity 0.6154 NPC313673
Remote Similarity 0.6146 NPC184030
Remote Similarity 0.6146 NPC50063
Remote Similarity 0.6146 NPC164449
Remote Similarity 0.6139 NPC111233
Remote Similarity 0.6132 NPC475439
Remote Similarity 0.6132 NPC472258
Remote Similarity 0.6132 NPC473501
Remote Similarity 0.6129 NPC145754
Remote Similarity 0.6126 NPC327481
Remote Similarity 0.6121 NPC246904
Remote Similarity 0.6117 NPC245259
Remote Similarity 0.6111 NPC5324
Remote Similarity 0.6105 NPC103488
Remote Similarity 0.6095 NPC256452
Remote Similarity 0.6095 NPC215351
Remote Similarity 0.6095 NPC58674
Remote Similarity 0.6095 NPC20142
Remote Similarity 0.6087 NPC212463
Remote Similarity 0.608 NPC40488
Remote Similarity 0.6075 NPC164514
Remote Similarity 0.6075 NPC290515
Remote Similarity 0.6075 NPC303611
Remote Similarity 0.6075 NPC108606
Remote Similarity 0.6075 NPC322598
Remote Similarity 0.6075 NPC226096
Remote Similarity 0.6068 NPC473573
Remote Similarity 0.6048 NPC477937
Remote Similarity 0.6042 NPC139901

Drug Structure

External Identifiers

TTD   DIB006194
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  261.13
ALogP  0.234
MLogP  2.89
XLogP  5.304
HDA  1
HBD  1
Rotatable Bonds  8
TPSA  12.03
RO5 Violation  1