Drug Information

Drug ID:  NPD923
Drug Name:  Leflunomide
Molecular Formula:  C12H9F3N2O2
Canonical SMILES:  O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F
Standard InCHI:  InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
Standard InCHIKey:  VHOGYURTWQBHIL-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD923

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
Remote Similarity 0.6684 NPC477003
Remote Similarity 0.6667 NPC469529
Remote Similarity 0.6604 NPC254698
Remote Similarity 0.6592 NPC242116
Remote Similarity 0.6506 NPC162417
Remote Similarity 0.6506 NPC316104
Remote Similarity 0.6494 NPC105811
Remote Similarity 0.6484 NPC471652
Remote Similarity 0.6484 NPC114637
Remote Similarity 0.6474 NPC467188
Remote Similarity 0.6471 NPC2823
Remote Similarity 0.6471 NPC471164
Remote Similarity 0.6441 NPC251391
Remote Similarity 0.6429 NPC233380
Remote Similarity 0.6417 NPC284775
Remote Similarity 0.6402 NPC209389
Remote Similarity 0.6392 NPC476460
Remote Similarity 0.6386 NPC40364
Remote Similarity 0.6384 NPC70406
Remote Similarity 0.6378 NPC202812
Remote Similarity 0.6358 NPC136002
Remote Similarity 0.6348 NPC295021
Remote Similarity 0.6339 NPC42372
Remote Similarity 0.6328 NPC313889
Remote Similarity 0.6324 NPC471943
Remote Similarity 0.6316 NPC207554
Remote Similarity 0.6316 NPC191415
Remote Similarity 0.6313 NPC209362
Remote Similarity 0.631 NPC293216
Remote Similarity 0.6302 NPC282103
Remote Similarity 0.6271 NPC123906
Remote Similarity 0.6265 NPC187231
Remote Similarity 0.6257 NPC65408
Remote Similarity 0.625 NPC115232
Remote Similarity 0.625 NPC477004
Remote Similarity 0.6243 NPC213914
Remote Similarity 0.6237 NPC32534
Remote Similarity 0.6236 NPC264400
Remote Similarity 0.6224 NPC138370
Remote Similarity 0.6222 NPC229055
Remote Similarity 0.6215 NPC100726
Remote Similarity 0.6215 NPC300596
Remote Similarity 0.6215 NPC237649
Remote Similarity 0.6211 NPC279385
Remote Similarity 0.6211 NPC179605
Remote Similarity 0.6209 NPC474492
Remote Similarity 0.6207 NPC277157
Remote Similarity 0.6196 NPC265100
Remote Similarity 0.619 NPC151635
Remote Similarity 0.6188 NPC74357
Remote Similarity 0.6185 NPC471574
Remote Similarity 0.6178 NPC73994
Remote Similarity 0.6175 NPC470680
Remote Similarity 0.6175 NPC100104
Remote Similarity 0.6173 NPC103292
Remote Similarity 0.6168 NPC472245
Remote Similarity 0.6168 NPC280807
Remote Similarity 0.6167 NPC281094
Remote Similarity 0.6154 NPC278434
Remote Similarity 0.615 NPC65080
Remote Similarity 0.615 NPC78767
Remote Similarity 0.615 NPC473814
Remote Similarity 0.6146 NPC470677
Remote Similarity 0.6145 NPC471655
Remote Similarity 0.6141 NPC214106
Remote Similarity 0.6135 NPC39818
Remote Similarity 0.6135 NPC268534
Remote Similarity 0.6134 NPC133003
Remote Similarity 0.6131 NPC93390
Remote Similarity 0.6127 NPC317701
Remote Similarity 0.6111 NPC472260
Remote Similarity 0.6111 NPC217021
Remote Similarity 0.6111 NPC117032
Remote Similarity 0.6111 NPC470679
Remote Similarity 0.6108 NPC478184
Remote Similarity 0.6096 NPC70949
Remote Similarity 0.6095 NPC207428
Remote Similarity 0.6091 NPC154339
Remote Similarity 0.6091 NPC324091
Remote Similarity 0.608 NPC473821
Remote Similarity 0.608 NPC190296
Remote Similarity 0.608 NPC267343
Remote Similarity 0.608 NPC304203
Remote Similarity 0.608 NPC470822
Remote Similarity 0.6071 NPC314431
Remote Similarity 0.607 NPC74153
Remote Similarity 0.6057 NPC238499
Remote Similarity 0.6056 NPC473878
Remote Similarity 0.6051 NPC295158
Remote Similarity 0.6045 NPC472242
Remote Similarity 0.6039 NPC183777
Remote Similarity 0.6031 NPC102755
Remote Similarity 0.6024 NPC27740
Remote Similarity 0.6023 NPC469537
Remote Similarity 0.6021 NPC476419
Remote Similarity 0.602 NPC102592
Remote Similarity 0.602 NPC150308
Remote Similarity 0.602 NPC141612
Remote Similarity 0.602 NPC17273
Remote Similarity 0.602 NPC135601
Remote Similarity 0.602 NPC79356
Remote Similarity 0.6012 NPC122553
Remote Similarity 0.6012 NPC150863
Remote Similarity 0.6011 NPC470440
Remote Similarity 0.6011 NPC159856
Remote Similarity 0.6011 NPC314372
Remote Similarity 0.601 NPC24864
Remote Similarity 0.6 NPC301760
Remote Similarity 0.6 NPC252572
Remote Similarity 0.6 NPC110126
Remote Similarity 0.6 NPC326422
Remote Similarity 0.6 NPC21429
Remote Similarity 0.599 NPC167710
Remote Similarity 0.599 NPC83774
Remote Similarity 0.5989 NPC200214
Remote Similarity 0.5988 NPC300299
Remote Similarity 0.5988 NPC322433
Remote Similarity 0.5978 NPC236711
Remote Similarity 0.5977 NPC83214
Remote Similarity 0.5977 NPC105127
Remote Similarity 0.5977 NPC84911
Remote Similarity 0.5976 NPC257490
Remote Similarity 0.5969 NPC475594
Remote Similarity 0.5968 NPC478185
Remote Similarity 0.5967 NPC105818
Remote Similarity 0.5967 NPC24678
Remote Similarity 0.5966 NPC472241
Remote Similarity 0.5964 NPC192533
Remote Similarity 0.596 NPC473666
Remote Similarity 0.5959 NPC11126
Remote Similarity 0.5954 NPC291517
Remote Similarity 0.5951 NPC177684
Remote Similarity 0.5951 NPC291962
Remote Similarity 0.5951 NPC226143
Remote Similarity 0.595 NPC56170
Remote Similarity 0.595 NPC47190
Remote Similarity 0.5947 NPC471648
Remote Similarity 0.5947 NPC262338
Remote Similarity 0.5946 NPC293487
Remote Similarity 0.5946 NPC80681
Remote Similarity 0.5943 NPC130251
Remote Similarity 0.5938 NPC475607
Remote Similarity 0.5936 NPC478182
Remote Similarity 0.593 NPC83111
Remote Similarity 0.593 NPC330326
Remote Similarity 0.593 NPC253476
Remote Similarity 0.5928 NPC88110
Remote Similarity 0.5928 NPC61011
Remote Similarity 0.5922 NPC324445
Remote Similarity 0.5922 NPC285731
Remote Similarity 0.592 NPC29886
Remote Similarity 0.592 NPC261195
Remote Similarity 0.592 NPC96102
Remote Similarity 0.5918 NPC110158
Remote Similarity 0.5915 NPC258531
Remote Similarity 0.5915 NPC161956
Remote Similarity 0.5915 NPC112373
Remote Similarity 0.5912 NPC102664
Remote Similarity 0.5909 NPC73767
Remote Similarity 0.5907 NPC473380
Remote Similarity 0.5907 NPC240088
Remote Similarity 0.5907 NPC474081
Remote Similarity 0.5906 NPC282398
Remote Similarity 0.5902 NPC470497
Remote Similarity 0.5897 NPC172170
Remote Similarity 0.5896 NPC173295
Remote Similarity 0.5896 NPC219087
Remote Similarity 0.5896 NPC110182
Remote Similarity 0.5892 NPC76982
Remote Similarity 0.5891 NPC195239
Remote Similarity 0.5891 NPC157828
Remote Similarity 0.5882 NPC89490
Remote Similarity 0.5882 NPC471589
Remote Similarity 0.5882 NPC194562
Remote Similarity 0.5877 NPC85273
Remote Similarity 0.5876 NPC469761
Remote Similarity 0.5876 NPC12649
Remote Similarity 0.5876 NPC469768
Remote Similarity 0.5876 NPC469779
Remote Similarity 0.5876 NPC469780
Remote Similarity 0.5876 NPC469767
Remote Similarity 0.5876 NPC265710
Remote Similarity 0.5876 NPC469783
Remote Similarity 0.5876 NPC469784
Remote Similarity 0.5874 NPC102593
Remote Similarity 0.5874 NPC196718
Remote Similarity 0.5874 NPC471944
Remote Similarity 0.5872 NPC82295
Remote Similarity 0.5869 NPC207866
Remote Similarity 0.5866 NPC159630
Remote Similarity 0.5866 NPC230085
Remote Similarity 0.5865 NPC472259
Remote Similarity 0.5864 NPC6982
Remote Similarity 0.5864 NPC318183
Remote Similarity 0.5862 NPC11445
Remote Similarity 0.586 NPC27041
Remote Similarity 0.5857 NPC171787
Remote Similarity 0.5856 NPC471957
Remote Similarity 0.5855 NPC224764
Remote Similarity 0.5854 NPC237414

Drug Structure

External Identifiers

TTD   DAP000636
DrugBank   DB01097
ChEMBL   CHEMBL960
IUPHAR/BPS   6825
PharmaGKB   PA450192
KEGG Drug   D00749
PubChem CID   3899
ChEBI   6402
CAS Number  75706-12-6

Drug Properties

Molecular Weight  270.06
ALogP  0.7487
MLogP  2.01
XLogP  3.543
HDA  2
HBD  1
Rotatable Bonds  8
TPSA  55.13
RO5 Violation  0