Drug Information

Drug ID:  NPD153
Drug Name:  
Molecular Formula:  C10H10F3N3
Canonical SMILES:  N=C1CCN(N1)c1cccc(c1)C(F)(F)F
Standard InCHI:  InChI=1S/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15)
Standard InCHIKey:  CPXGGWXJNQSFEP-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD153

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
Intermediate Similarity 0.7563 NPC164802
Remote Similarity 0.6984 NPC314141
Remote Similarity 0.6917 NPC291610
Remote Similarity 0.6875 NPC288232
Remote Similarity 0.6855 NPC302790
Remote Similarity 0.6769 NPC313449
Remote Similarity 0.6752 NPC469330
Remote Similarity 0.6719 NPC296163
Remote Similarity 0.6716 NPC283130
Remote Similarity 0.6716 NPC328683
Remote Similarity 0.6692 NPC313673
Remote Similarity 0.6643 NPC125746
Remote Similarity 0.664 NPC434
Remote Similarity 0.664 NPC79618
Remote Similarity 0.6618 NPC27740
Remote Similarity 0.6607 NPC134825
Remote Similarity 0.6589 NPC187036
Remote Similarity 0.6567 NPC475915
Remote Similarity 0.6552 NPC173991
Remote Similarity 0.6529 NPC317642
Remote Similarity 0.6522 NPC262295
Remote Similarity 0.6522 NPC476950
Remote Similarity 0.6515 NPC192209
Remote Similarity 0.6496 NPC92689
Remote Similarity 0.6491 NPC229477
Remote Similarity 0.6471 NPC41174
Remote Similarity 0.6454 NPC282398
Remote Similarity 0.6454 NPC22079
Remote Similarity 0.6452 NPC474430
Remote Similarity 0.6429 NPC226662
Remote Similarity 0.6414 NPC105127
Remote Similarity 0.6403 NPC145754
Remote Similarity 0.6397 NPC182570
Remote Similarity 0.6397 NPC265605
Remote Similarity 0.6397 NPC48564
Remote Similarity 0.6389 NPC198988
Remote Similarity 0.6387 NPC108800
Remote Similarity 0.6356 NPC191444
Remote Similarity 0.6356 NPC78154
Remote Similarity 0.6345 NPC325252
Remote Similarity 0.6345 NPC218268
Remote Similarity 0.6345 NPC96102
Remote Similarity 0.6343 NPC264580
Remote Similarity 0.6338 NPC207428
Remote Similarity 0.6333 NPC7067
Remote Similarity 0.6333 NPC204141
Remote Similarity 0.6327 NPC110126
Remote Similarity 0.6325 NPC30445
Remote Similarity 0.6325 NPC111233
Remote Similarity 0.6312 NPC473417
Remote Similarity 0.6301 NPC84911
Remote Similarity 0.6294 NPC82295
Remote Similarity 0.6294 NPC101165
Remote Similarity 0.6291 NPC143872
Remote Similarity 0.629 NPC326792
Remote Similarity 0.6286 NPC250361
Remote Similarity 0.6284 NPC59084
Remote Similarity 0.6271 NPC176858
Remote Similarity 0.6242 NPC63157
Remote Similarity 0.6242 NPC473868
Remote Similarity 0.6241 NPC317031
Remote Similarity 0.6233 NPC29886
Remote Similarity 0.6233 NPC261195
Remote Similarity 0.6224 NPC476689
Remote Similarity 0.6224 NPC476685
Remote Similarity 0.6224 NPC476687
Remote Similarity 0.622 NPC313362
Remote Similarity 0.6216 NPC73767
Remote Similarity 0.6216 NPC88097
Remote Similarity 0.6214 NPC146373
Remote Similarity 0.6214 NPC166424
Remote Similarity 0.6214 NPC245244
Remote Similarity 0.6198 NPC322040
Remote Similarity 0.6197 NPC473762
Remote Similarity 0.6174 NPC2949
Remote Similarity 0.6174 NPC469784
Remote Similarity 0.6174 NPC469767
Remote Similarity 0.6174 NPC469779
Remote Similarity 0.6174 NPC469768
Remote Similarity 0.6174 NPC279081
Remote Similarity 0.6174 NPC469780
Remote Similarity 0.6174 NPC469783
Remote Similarity 0.6174 NPC469761
Remote Similarity 0.6174 NPC115611
Remote Similarity 0.6161 NPC12857
Remote Similarity 0.6154 NPC473587
Remote Similarity 0.6138 NPC316104
Remote Similarity 0.6138 NPC162417
Remote Similarity 0.6133 NPC469766
Remote Similarity 0.6121 NPC169016
Remote Similarity 0.6111 NPC475428
Remote Similarity 0.6107 NPC2823
Remote Similarity 0.6099 NPC252794
Remote Similarity 0.6096 NPC300299
Remote Similarity 0.6093 NPC190296
Remote Similarity 0.609 NPC232798
Remote Similarity 0.6069 NPC179365
Remote Similarity 0.6069 NPC475450
Remote Similarity 0.6067 NPC230002
Remote Similarity 0.6065 NPC33421
Remote Similarity 0.6047 NPC24060
Remote Similarity 0.6039 NPC21605
Remote Similarity 0.6039 NPC114209
Remote Similarity 0.6036 NPC98976
Remote Similarity 0.6036 NPC301874
Remote Similarity 0.6029 NPC148140
Remote Similarity 0.6029 NPC476566
Remote Similarity 0.6027 NPC473930
Remote Similarity 0.6026 NPC470233
Remote Similarity 0.6017 NPC258046
Remote Similarity 0.6013 NPC314372
Remote Similarity 0.6013 NPC159856
Remote Similarity 0.6013 NPC470440
Remote Similarity 0.6 NPC312092
Remote Similarity 0.6 NPC20322
Remote Similarity 0.5987 NPC136002
Remote Similarity 0.5985 NPC81561
Remote Similarity 0.5982 NPC271642
Remote Similarity 0.5975 NPC316910
Remote Similarity 0.5974 NPC288838
Remote Similarity 0.5974 NPC63545
Remote Similarity 0.5973 NPC150259
Remote Similarity 0.5972 NPC9856
Remote Similarity 0.5963 NPC271732
Remote Similarity 0.5962 NPC206592
Remote Similarity 0.596 NPC284635
Remote Similarity 0.5957 NPC46358
Remote Similarity 0.5956 NPC125416
Remote Similarity 0.5949 NPC476297
Remote Similarity 0.5949 NPC476219
Remote Similarity 0.5944 NPC478079
Remote Similarity 0.5942 NPC54102
Remote Similarity 0.5942 NPC162689
Remote Similarity 0.5942 NPC91958
Remote Similarity 0.594 NPC27802
Remote Similarity 0.5938 NPC178681
Remote Similarity 0.5935 NPC179787
Remote Similarity 0.5935 NPC471957
Remote Similarity 0.5935 NPC201380
Remote Similarity 0.5935 NPC469811
Remote Similarity 0.5933 NPC207554
Remote Similarity 0.5929 NPC325662
Remote Similarity 0.5929 NPC98269
Remote Similarity 0.5926 NPC470550
Remote Similarity 0.5921 NPC476454
Remote Similarity 0.5903 NPC209389
Remote Similarity 0.5901 NPC470204
Remote Similarity 0.5901 NPC122141
Remote Similarity 0.5897 NPC2272
Remote Similarity 0.5897 NPC321911
Remote Similarity 0.5897 NPC15839
Remote Similarity 0.5894 NPC104483
Remote Similarity 0.5894 NPC471574
Remote Similarity 0.5887 NPC254698
Remote Similarity 0.5887 NPC108339
Remote Similarity 0.5878 NPC37584
Remote Similarity 0.5875 NPC286427
Remote Similarity 0.587 NPC297486
Remote Similarity 0.587 NPC471402
Remote Similarity 0.587 NPC240136
Remote Similarity 0.5868 NPC471579
Remote Similarity 0.5864 NPC470203
Remote Similarity 0.5862 NPC187231
Remote Similarity 0.5862 NPC307456
Remote Similarity 0.5862 NPC89490
Remote Similarity 0.5862 NPC472245
Remote Similarity 0.586 NPC148592
Remote Similarity 0.586 NPC53947
Remote Similarity 0.586 NPC105818
Remote Similarity 0.586 NPC24678
Remote Similarity 0.5857 NPC215519
Remote Similarity 0.5852 NPC57051
Remote Similarity 0.585 NPC471322
Remote Similarity 0.5841 NPC139658
Remote Similarity 0.584 NPC471320
Remote Similarity 0.584 NPC471319
Remote Similarity 0.5839 NPC318065
Remote Similarity 0.5839 NPC300238
Remote Similarity 0.5839 NPC56765
Remote Similarity 0.5839 NPC41257
Remote Similarity 0.5839 NPC206819
Remote Similarity 0.5833 NPC109787
Remote Similarity 0.5833 NPC477134
Remote Similarity 0.5828 NPC247987
Remote Similarity 0.5828 NPC130251
Remote Similarity 0.5827 NPC75496
Remote Similarity 0.5827 NPC143603
Remote Similarity 0.5823 NPC216713
Remote Similarity 0.5823 NPC470823
Remote Similarity 0.5822 NPC475105
Remote Similarity 0.5822 NPC329896
Remote Similarity 0.5822 NPC475090
Remote Similarity 0.5818 NPC219246
Remote Similarity 0.5811 NPC184437
Remote Similarity 0.5809 NPC205652
Remote Similarity 0.5806 NPC264589
Remote Similarity 0.5806 NPC285731
Remote Similarity 0.5806 NPC469735
Remote Similarity 0.5806 NPC324445
Remote Similarity 0.5802 NPC215584

Drug Structure

External Identifiers

TTD   DNC000367
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   47795
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  229.08
ALogP  0.6811
MLogP  1.9
XLogP  3.16
HDA  3
HBD  2
Rotatable Bonds  5
TPSA  39.12
RO5 Violation  0