Drug Information

Drug ID:  NPD1052
Drug Name:  Selegiline
Molecular Formula:  C13H17N
Canonical SMILES:  CC(N(CC#C)C)Cc1ccccc1
Standard InCHI:  InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
Standard InCHIKey:  MEZLKOACVSPNER-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD1052

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 0.8734 NPC231986
High Similarity 0.8571 NPC271642
Intermediate Similarity 0.8442 NPC98976
Intermediate Similarity 0.8333 NPC139658
Intermediate Similarity 0.8312 NPC113000
Intermediate Similarity 0.8312 NPC122327
Intermediate Similarity 0.8312 NPC112609
Intermediate Similarity 0.8072 NPC104070
Intermediate Similarity 0.8 NPC325662
Intermediate Similarity 0.8 NPC98269
Intermediate Similarity 0.8 NPC290638
Intermediate Similarity 0.7955 NPC470926
Intermediate Similarity 0.7949 NPC244738
Intermediate Similarity 0.7922 NPC229235
Intermediate Similarity 0.7901 NPC12857
Intermediate Similarity 0.7857 NPC474088
Intermediate Similarity 0.7765 NPC169016
Intermediate Similarity 0.775 NPC276699
Intermediate Similarity 0.7473 NPC473661
Intermediate Similarity 0.7468 NPC219246
Intermediate Similarity 0.7442 NPC119677
Intermediate Similarity 0.7432 NPC169110
Intermediate Similarity 0.7407 NPC299134
Intermediate Similarity 0.7397 NPC300345
Intermediate Similarity 0.7397 NPC120441
Intermediate Similarity 0.7397 NPC65873
Intermediate Similarity 0.7397 NPC212114
Intermediate Similarity 0.7386 NPC258046
Intermediate Similarity 0.7333 NPC210849
Intermediate Similarity 0.7312 NPC329430
Intermediate Similarity 0.7303 NPC305602
Intermediate Similarity 0.7303 NPC17497
Intermediate Similarity 0.7263 NPC322598
Intermediate Similarity 0.726 NPC269586
Intermediate Similarity 0.726 NPC198841
Intermediate Similarity 0.7216 NPC239854
Intermediate Similarity 0.7159 NPC133162
Intermediate Similarity 0.7143 NPC50266
Intermediate Similarity 0.7123 NPC277704
Intermediate Similarity 0.7123 NPC149436
Intermediate Similarity 0.7113 NPC214200
Intermediate Similarity 0.7113 NPC228400
Intermediate Similarity 0.7113 NPC474582
Intermediate Similarity 0.7111 NPC473031
Intermediate Similarity 0.7105 NPC54368
Intermediate Similarity 0.7105 NPC248705
Intermediate Similarity 0.7105 NPC150196
Intermediate Similarity 0.7105 NPC238023
Intermediate Similarity 0.7105 NPC135924
Intermediate Similarity 0.7105 NPC310758
Intermediate Similarity 0.7093 NPC475289
Intermediate Similarity 0.7093 NPC475573
Intermediate Similarity 0.7067 NPC8235
Intermediate Similarity 0.7051 NPC155172
Intermediate Similarity 0.7051 NPC32312
Intermediate Similarity 0.7051 NPC198023
Intermediate Similarity 0.7041 NPC291610
Intermediate Similarity 0.7033 NPC12429
Intermediate Similarity 0.7021 NPC322040
Intermediate Similarity 0.7013 NPC200745
Intermediate Similarity 0.7013 NPC22786
Intermediate Similarity 0.7013 NPC29680
Intermediate Similarity 0.7 NPC473418
Intermediate Similarity 0.7 NPC474695
Intermediate Similarity 0.7 NPC203076
Remote Similarity 0.6979 NPC472258
Remote Similarity 0.6974 NPC147062
Remote Similarity 0.6962 NPC178527
Remote Similarity 0.6957 NPC470877
Remote Similarity 0.6947 NPC161972
Remote Similarity 0.6947 NPC303045
Remote Similarity 0.6932 NPC14326
Remote Similarity 0.6923 NPC88566
Remote Similarity 0.6923 NPC471638
Remote Similarity 0.6923 NPC45756
Remote Similarity 0.6914 NPC200936
Remote Similarity 0.6883 NPC246588
Remote Similarity 0.6882 NPC121872
Remote Similarity 0.6882 NPC316108
Remote Similarity 0.6882 NPC209764
Remote Similarity 0.6882 NPC78041
Remote Similarity 0.6882 NPC74936
Remote Similarity 0.6882 NPC159178
Remote Similarity 0.6882 NPC471307
Remote Similarity 0.6882 NPC141139
Remote Similarity 0.6875 NPC471320
Remote Similarity 0.6875 NPC471319
Remote Similarity 0.6875 NPC25565
Remote Similarity 0.6842 NPC71140
Remote Similarity 0.6842 NPC36357
Remote Similarity 0.6842 NPC64270
Remote Similarity 0.6842 NPC7067
Remote Similarity 0.6842 NPC114327
Remote Similarity 0.6842 NPC474974
Remote Similarity 0.6842 NPC469330
Remote Similarity 0.6832 NPC167336
Remote Similarity 0.6809 NPC226438
Remote Similarity 0.6809 NPC245259
Remote Similarity 0.6804 NPC473501
Remote Similarity 0.6804 NPC475439
Remote Similarity 0.6795 NPC66517
Remote Similarity 0.6795 NPC71009
Remote Similarity 0.6771 NPC256452
Remote Similarity 0.6739 NPC60408
Remote Similarity 0.6733 NPC469974
Remote Similarity 0.6709 NPC113670
Remote Similarity 0.6709 NPC21211
Remote Similarity 0.6703 NPC3210
Remote Similarity 0.6667 NPC471309
Remote Similarity 0.6667 NPC291070
Remote Similarity 0.6667 NPC6107
Remote Similarity 0.6667 NPC267443
Remote Similarity 0.6667 NPC246757
Remote Similarity 0.6667 NPC476198
Remote Similarity 0.6633 NPC311242
Remote Similarity 0.6628 NPC110264
Remote Similarity 0.6625 NPC291066
Remote Similarity 0.66 NPC155847
Remote Similarity 0.66 NPC289381
Remote Similarity 0.6598 NPC58674
Remote Similarity 0.6598 NPC108339
Remote Similarity 0.6571 NPC65855
Remote Similarity 0.6571 NPC292758
Remote Similarity 0.6569 NPC226778
Remote Similarity 0.6569 NPC147000
Remote Similarity 0.6569 NPC275467
Remote Similarity 0.6569 NPC150254
Remote Similarity 0.6569 NPC304761
Remote Similarity 0.6559 NPC53492
Remote Similarity 0.6548 NPC121708
Remote Similarity 0.6548 NPC125144
Remote Similarity 0.6543 NPC113837
Remote Similarity 0.6543 NPC289915
Remote Similarity 0.6535 NPC329375
Remote Similarity 0.6506 NPC213570
Remote Similarity 0.6506 NPC246822
Remote Similarity 0.6506 NPC139416
Remote Similarity 0.6505 NPC67043
Remote Similarity 0.65 NPC12730
Remote Similarity 0.6489 NPC30445
Remote Similarity 0.6481 NPC276949
Remote Similarity 0.6481 NPC35850
Remote Similarity 0.6476 NPC77294
Remote Similarity 0.6471 NPC54269
Remote Similarity 0.6463 NPC52330
Remote Similarity 0.6456 NPC45255
Remote Similarity 0.6442 NPC45033
Remote Similarity 0.6422 NPC33742
Remote Similarity 0.6415 NPC24777
Remote Similarity 0.6408 NPC113326
Remote Similarity 0.6408 NPC224610
Remote Similarity 0.6408 NPC88267
Remote Similarity 0.6408 NPC194390
Remote Similarity 0.64 NPC226096
Remote Similarity 0.64 NPC290515
Remote Similarity 0.64 NPC164514
Remote Similarity 0.64 NPC303611
Remote Similarity 0.64 NPC108606
Remote Similarity 0.6386 NPC311343
Remote Similarity 0.6386 NPC22760
Remote Similarity 0.6373 NPC327226
Remote Similarity 0.6354 NPC78154
Remote Similarity 0.6354 NPC172128
Remote Similarity 0.6353 NPC135433
Remote Similarity 0.6353 NPC226999
Remote Similarity 0.6353 NPC87099
Remote Similarity 0.6353 NPC39799
Remote Similarity 0.6353 NPC158028
Remote Similarity 0.6353 NPC74458
Remote Similarity 0.6353 NPC1008
Remote Similarity 0.6353 NPC193578
Remote Similarity 0.6353 NPC280135
Remote Similarity 0.6341 NPC36440
Remote Similarity 0.6329 NPC147578
Remote Similarity 0.6316 NPC111233
Remote Similarity 0.631 NPC473206
Remote Similarity 0.631 NPC98880
Remote Similarity 0.631 NPC297358
Remote Similarity 0.6306 NPC470544
Remote Similarity 0.63 NPC293628
Remote Similarity 0.63 NPC122493
Remote Similarity 0.63 NPC10781
Remote Similarity 0.6296 NPC269340
Remote Similarity 0.6293 NPC22746
Remote Similarity 0.6293 NPC222466
Remote Similarity 0.6286 NPC327481
Remote Similarity 0.6279 NPC285679
Remote Similarity 0.6279 NPC212463
Remote Similarity 0.6273 NPC246904
Remote Similarity 0.6273 NPC113099
Remote Similarity 0.6262 NPC158854
Remote Similarity 0.625 NPC176858
Remote Similarity 0.625 NPC470545
Remote Similarity 0.625 NPC200624
Remote Similarity 0.6239 NPC101719
Remote Similarity 0.6235 NPC72670
Remote Similarity 0.6235 NPC263385
Remote Similarity 0.6235 NPC251490
Remote Similarity 0.6235 NPC95289
Remote Similarity 0.622 NPC264470

Drug Structure

External Identifiers

TTD   DAP000579
DrugBank   DB01037
ChEMBL   CHEMBL8663
IUPHAR/BPS  
PharmaGKB   PA451316
KEGG Drug   D03731
PubChem CID  
ChEBI   50217
CAS Number  14611-51-9

Drug Properties

Molecular Weight  187.14
ALogP  0.9553
MLogP  2.78
XLogP  4.479
HDA  1
HBD  0
Rotatable Bonds  6
TPSA  3.24
RO5 Violation  0