Drug Information

Drug ID:  NPD4545
Drug Name:  Terbinafine
Molecular Formula:  C21H25N
Canonical SMILES:  CN(Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C
Standard InCHI:  InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
Standard InCHIKey:  DOMXUEMWDBAQBQ-WEVVVXLNSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4545

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 0.8696 NPC470926
Intermediate Similarity 0.8469 NPC239854
Intermediate Similarity 0.8427 NPC104070
Intermediate Similarity 0.8046 NPC271642
Intermediate Similarity 0.8041 NPC329430
Intermediate Similarity 0.7935 NPC169016
Intermediate Similarity 0.7931 NPC98976
Intermediate Similarity 0.7766 NPC258046
Intermediate Similarity 0.7692 NPC474695
Intermediate Similarity 0.7553 NPC133162
Intermediate Similarity 0.75 NPC60408
Intermediate Similarity 0.7473 NPC12857
Intermediate Similarity 0.7419 NPC231986
Intermediate Similarity 0.74 NPC322040
Intermediate Similarity 0.7356 NPC246822
Intermediate Similarity 0.7356 NPC139416
Intermediate Similarity 0.7356 NPC213570
Intermediate Similarity 0.7263 NPC119677
Intermediate Similarity 0.7204 NPC159661
Intermediate Similarity 0.7191 NPC226999
Intermediate Similarity 0.7191 NPC39799
Intermediate Similarity 0.7191 NPC1008
Intermediate Similarity 0.7191 NPC87099
Intermediate Similarity 0.7191 NPC158028
Intermediate Similarity 0.7191 NPC193578
Intermediate Similarity 0.7191 NPC135433
Intermediate Similarity 0.7191 NPC280135
Intermediate Similarity 0.7143 NPC474582
Intermediate Similarity 0.7111 NPC54269
Intermediate Similarity 0.7079 NPC251490
Intermediate Similarity 0.7075 NPC291610
Intermediate Similarity 0.7065 NPC139658
Intermediate Similarity 0.7059 NPC469330
Remote Similarity 0.6989 NPC3190
Remote Similarity 0.6989 NPC325662
Remote Similarity 0.6989 NPC249018
Remote Similarity 0.6989 NPC98269
Remote Similarity 0.6957 NPC307195
Remote Similarity 0.6947 NPC315216
Remote Similarity 0.6923 NPC1901
Remote Similarity 0.6897 NPC291066
Remote Similarity 0.6889 NPC219246
Remote Similarity 0.6889 NPC72670
Remote Similarity 0.6848 NPC96835
Remote Similarity 0.6848 NPC258492
Remote Similarity 0.6848 NPC299134
Remote Similarity 0.6827 NPC108339
Remote Similarity 0.68 NPC473031
Remote Similarity 0.6782 NPC113670
Remote Similarity 0.6774 NPC276699
Remote Similarity 0.6762 NPC471319
Remote Similarity 0.6762 NPC471320
Remote Similarity 0.6742 NPC267443
Remote Similarity 0.6742 NPC6107
Remote Similarity 0.6739 NPC244738
Remote Similarity 0.6737 NPC66270
Remote Similarity 0.6737 NPC255345
Remote Similarity 0.6737 NPC245896
Remote Similarity 0.6735 NPC474088
Remote Similarity 0.6705 NPC32312
Remote Similarity 0.6705 NPC155172
Remote Similarity 0.6703 NPC229235
Remote Similarity 0.6703 NPC263385
Remote Similarity 0.6702 NPC110264
Remote Similarity 0.67 NPC203076
Remote Similarity 0.6695 NPC320656
Remote Similarity 0.6667 NPC176858
Remote Similarity 0.6667 NPC71009
Remote Similarity 0.6667 NPC113000
Remote Similarity 0.6667 NPC112609
Remote Similarity 0.6667 NPC470877
Remote Similarity 0.6667 NPC122327
Remote Similarity 0.6667 NPC200745
Remote Similarity 0.6667 NPC22786
Remote Similarity 0.6635 NPC473661
Remote Similarity 0.6635 NPC108800
Remote Similarity 0.6634 NPC305602
Remote Similarity 0.6634 NPC17497
Remote Similarity 0.6632 NPC290638
Remote Similarity 0.6629 NPC289915
Remote Similarity 0.6629 NPC113837
Remote Similarity 0.6607 NPC434
Remote Similarity 0.6607 NPC79618
Remote Similarity 0.6602 NPC121872
Remote Similarity 0.6602 NPC209764
Remote Similarity 0.6602 NPC78041
Remote Similarity 0.6602 NPC74936
Remote Similarity 0.6602 NPC191444
Remote Similarity 0.6602 NPC471307
Remote Similarity 0.6602 NPC159178
Remote Similarity 0.6602 NPC141139
Remote Similarity 0.6598 NPC50063
Remote Similarity 0.6591 NPC45756
Remote Similarity 0.6552 NPC246588
Remote Similarity 0.6552 NPC238023
Remote Similarity 0.6552 NPC210849
Remote Similarity 0.6552 NPC150196
Remote Similarity 0.6552 NPC310758
Remote Similarity 0.6529 NPC475915
Remote Similarity 0.6529 NPC314192
Remote Similarity 0.6496 NPC246904
Remote Similarity 0.6477 NPC29680
Remote Similarity 0.6452 NPC79698
Remote Similarity 0.6444 NPC178527
Remote Similarity 0.6437 NPC169110
Remote Similarity 0.6437 NPC147062
Remote Similarity 0.6429 NPC167336
Remote Similarity 0.6429 NPC473418
Remote Similarity 0.6417 NPC264580
Remote Similarity 0.6415 NPC471309
Remote Similarity 0.6413 NPC200936
Remote Similarity 0.6413 NPC473206
Remote Similarity 0.641 NPC187036
Remote Similarity 0.6408 NPC30445
Remote Similarity 0.6364 NPC135924
Remote Similarity 0.6333 NPC313449
Remote Similarity 0.6333 NPC192209
Remote Similarity 0.6333 NPC198023
Remote Similarity 0.6322 NPC114327
Remote Similarity 0.6322 NPC64270
Remote Similarity 0.6322 NPC36357
Remote Similarity 0.6316 NPC55529
Remote Similarity 0.6303 NPC473573
Remote Similarity 0.6292 NPC66517
Remote Similarity 0.6279 NPC473962
Remote Similarity 0.627 NPC252794
Remote Similarity 0.625 NPC12429
Remote Similarity 0.625 NPC313673
Remote Similarity 0.625 NPC111233
Remote Similarity 0.6228 NPC45033
Remote Similarity 0.6222 NPC88566
Remote Similarity 0.6222 NPC21211
Remote Similarity 0.622 NPC145754
Remote Similarity 0.6207 NPC120441
Remote Similarity 0.6207 NPC292758
Remote Similarity 0.6207 NPC65873
Remote Similarity 0.6207 NPC65855
Remote Similarity 0.6207 NPC300345
Remote Similarity 0.6207 NPC212114
Remote Similarity 0.6204 NPC256452
Remote Similarity 0.6202 NPC126458
Remote Similarity 0.62 NPC242628
Remote Similarity 0.619 NPC298115
Remote Similarity 0.618 NPC248705
Remote Similarity 0.618 NPC54368
Remote Similarity 0.6167 NPC288232
Remote Similarity 0.6148 NPC228515
Remote Similarity 0.614 NPC476198
Remote Similarity 0.6139 NPC14326
Remote Similarity 0.6134 NPC296163
Remote Similarity 0.6132 NPC172128
Remote Similarity 0.6129 NPC316896
Remote Similarity 0.6129 NPC22760
Remote Similarity 0.6126 NPC323726
Remote Similarity 0.6111 NPC474974
Remote Similarity 0.6103 NPC470925
Remote Similarity 0.61 NPC475573
Remote Similarity 0.61 NPC475289
Remote Similarity 0.6098 NPC226143
Remote Similarity 0.6092 NPC269586
Remote Similarity 0.6092 NPC198841
Remote Similarity 0.6091 NPC311242
Remote Similarity 0.6091 NPC472258
Remote Similarity 0.6075 NPC125226
Remote Similarity 0.6075 NPC220596
Remote Similarity 0.6071 NPC316797
Remote Similarity 0.6068 NPC158854
Remote Similarity 0.6064 NPC297358
Remote Similarity 0.6061 NPC313352
Remote Similarity 0.6053 NPC469974
Remote Similarity 0.6048 NPC316582
Remote Similarity 0.6047 NPC8305
Remote Similarity 0.6047 NPC268763
Remote Similarity 0.6047 NPC66177
Remote Similarity 0.6044 NPC50266
Remote Similarity 0.6036 NPC322598
Remote Similarity 0.6019 NPC267704
Remote Similarity 0.6 NPC474559
Remote Similarity 0.6 NPC471638
Remote Similarity 0.5983 NPC302790
Remote Similarity 0.5983 NPC164802
Remote Similarity 0.5981 NPC277277
Remote Similarity 0.5981 NPC26224
Remote Similarity 0.5978 NPC264470
Remote Similarity 0.5977 NPC149436
Remote Similarity 0.5977 NPC277704
Remote Similarity 0.5969 NPC478079
Remote Similarity 0.5968 NPC91958
Remote Similarity 0.5968 NPC143603
Remote Similarity 0.5965 NPC471310
Remote Similarity 0.5965 NPC202613
Remote Similarity 0.5965 NPC471317
Remote Similarity 0.5963 NPC7067
Remote Similarity 0.5963 NPC71140
Remote Similarity 0.5962 NPC3210
Remote Similarity 0.596 NPC9796
Remote Similarity 0.5955 NPC8235
Remote Similarity 0.5954 NPC126859
Remote Similarity 0.5954 NPC259665
Remote Similarity 0.5954 NPC89769

Drug Structure

External Identifiers

TTD   DAP000753
DrugBank   DB00857
ChEMBL   CHEMBL822
IUPHAR/BPS  
PharmaGKB   PA451614
KEGG Drug   D02375
PubChem CID   1549008
ChEBI   9448
CAS Number  91161-71-6

Drug Properties

Molecular Weight  291.20
ALogP  2.7531
MLogP  3.66
XLogP  7.696
HDA  1
HBD  0
Rotatable Bonds  8
TPSA  3.24
RO5 Violation  1