Drug Information

Drug ID:  NPD729
Drug Name:  F-14413
Molecular Formula:  C12H13FN2O3
Canonical SMILES:  CO[C@@]1(COc2c(O1)cccc2F)C1=NCCN1
Standard InCHI:  InChI=1S/C12H13FN2O3/c1-16-12(11-14-5-6-15-11)7-17-10-8(13)3-2-4-9(10)18-12/h2-4H,5-7H2,1H3,(H,14,15)/t12-/m1/s1
Standard InCHIKey:  YGKDKIOEXKAIES-GFCCVEGCSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD729

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 0.7143 NPC41594
Remote Similarity 0.6934 NPC95977
Remote Similarity 0.6821 NPC247018
Remote Similarity 0.6821 NPC97870
Remote Similarity 0.6821 NPC307123
Remote Similarity 0.6742 NPC313918
Remote Similarity 0.6644 NPC141739
Remote Similarity 0.6644 NPC136112
Remote Similarity 0.6644 NPC320242
Remote Similarity 0.6433 NPC469808
Remote Similarity 0.6407 NPC292003
Remote Similarity 0.64 NPC328267
Remote Similarity 0.6358 NPC300955
Remote Similarity 0.634 NPC191302
Remote Similarity 0.6333 NPC298486
Remote Similarity 0.6328 NPC181905
Remote Similarity 0.6316 NPC71105
Remote Similarity 0.6316 NPC207541
Remote Similarity 0.6316 NPC182147
Remote Similarity 0.6316 NPC246133
Remote Similarity 0.6316 NPC170583
Remote Similarity 0.6316 NPC152186
Remote Similarity 0.6308 NPC206876
Remote Similarity 0.6306 NPC282477
Remote Similarity 0.6306 NPC284855
Remote Similarity 0.6289 NPC231163
Remote Similarity 0.6289 NPC318591
Remote Similarity 0.6275 NPC156944
Remote Similarity 0.6275 NPC251466
Remote Similarity 0.625 NPC203424
Remote Similarity 0.625 NPC206372
Remote Similarity 0.6234 NPC99798
Remote Similarity 0.6234 NPC291449
Remote Similarity 0.6234 NPC157740
Remote Similarity 0.6234 NPC41331
Remote Similarity 0.6228 NPC13397
Remote Similarity 0.6213 NPC315257
Remote Similarity 0.6204 NPC314803
Remote Similarity 0.6194 NPC471321
Remote Similarity 0.6194 NPC471306
Remote Similarity 0.6194 NPC246974
Remote Similarity 0.6194 NPC147247
Remote Similarity 0.619 NPC474852
Remote Similarity 0.6173 NPC204546
Remote Similarity 0.6154 NPC470706
Remote Similarity 0.6149 NPC120075
Remote Similarity 0.6149 NPC9248
Remote Similarity 0.6139 NPC160692
Remote Similarity 0.6107 NPC228907
Remote Similarity 0.6101 NPC167096
Remote Similarity 0.609 NPC469977
Remote Similarity 0.6087 NPC470707
Remote Similarity 0.6076 NPC274732
Remote Similarity 0.6062 NPC230698
Remote Similarity 0.6062 NPC73883
Remote Similarity 0.6062 NPC255817
Remote Similarity 0.6062 NPC209195
Remote Similarity 0.6062 NPC136330
Remote Similarity 0.6062 NPC13826
Remote Similarity 0.6062 NPC196609
Remote Similarity 0.6062 NPC277042
Remote Similarity 0.6062 NPC205178
Remote Similarity 0.6062 NPC251454
Remote Similarity 0.6062 NPC180647
Remote Similarity 0.6062 NPC237227
Remote Similarity 0.6045 NPC318429
Remote Similarity 0.6042 NPC127326
Remote Similarity 0.6025 NPC7018
Remote Similarity 0.6025 NPC99078
Remote Similarity 0.6025 NPC416184
Remote Similarity 0.6014 NPC258171
Remote Similarity 0.6 NPC474560
Remote Similarity 0.6 NPC473463
Remote Similarity 0.6 NPC274441
Remote Similarity 0.5988 NPC220923
Remote Similarity 0.5988 NPC225745
Remote Similarity 0.5988 NPC254610
Remote Similarity 0.5988 NPC252107
Remote Similarity 0.5988 NPC253429
Remote Similarity 0.5987 NPC276195
Remote Similarity 0.5986 NPC26524
Remote Similarity 0.5976 NPC275150
Remote Similarity 0.5976 NPC323204
Remote Similarity 0.5975 NPC318862
Remote Similarity 0.5975 NPC217574
Remote Similarity 0.5965 NPC148898
Remote Similarity 0.5963 NPC264956
Remote Similarity 0.596 NPC256369
Remote Similarity 0.5952 NPC115144
Remote Similarity 0.5952 NPC277857
Remote Similarity 0.5949 NPC473987
Remote Similarity 0.5949 NPC262641
Remote Similarity 0.5948 NPC211992
Remote Similarity 0.5943 NPC158900
Remote Similarity 0.5935 NPC25817
Remote Similarity 0.5935 NPC221090
Remote Similarity 0.593 NPC233926
Remote Similarity 0.5924 NPC186898
Remote Similarity 0.5921 NPC263835
Remote Similarity 0.5915 NPC212850
Remote Similarity 0.5915 NPC83289
Remote Similarity 0.5915 NPC189724
Remote Similarity 0.5912 NPC114325
Remote Similarity 0.5912 NPC476570
Remote Similarity 0.5909 NPC152722
Remote Similarity 0.5901 NPC328419
Remote Similarity 0.5901 NPC45783
Remote Similarity 0.5901 NPC103947
Remote Similarity 0.5901 NPC159150
Remote Similarity 0.5901 NPC94280
Remote Similarity 0.5901 NPC193673
Remote Similarity 0.589 NPC31279
Remote Similarity 0.5886 NPC22014
Remote Similarity 0.5882 NPC183262
Remote Similarity 0.5879 NPC195814
Remote Similarity 0.5876 NPC218614
Remote Similarity 0.5875 NPC471953
Remote Similarity 0.5874 NPC42383
Remote Similarity 0.5871 NPC217277
Remote Similarity 0.5871 NPC255253
Remote Similarity 0.5871 NPC315632
Remote Similarity 0.5871 NPC217854
Remote Similarity 0.5871 NPC13020
Remote Similarity 0.5871 NPC140359
Remote Similarity 0.5871 NPC192810
Remote Similarity 0.5864 NPC96406
Remote Similarity 0.586 NPC171533
Remote Similarity 0.586 NPC298845
Remote Similarity 0.586 NPC301713
Remote Similarity 0.5857 NPC132725
Remote Similarity 0.5854 NPC36434
Remote Similarity 0.585 NPC55300
Remote Similarity 0.585 NPC245552
Remote Similarity 0.5848 NPC47672
Remote Similarity 0.5844 NPC193484
Remote Similarity 0.5839 NPC142319
Remote Similarity 0.5839 NPC105541
Remote Similarity 0.5838 NPC156311
Remote Similarity 0.5833 NPC327623
Remote Similarity 0.5833 NPC125306
Remote Similarity 0.5833 NPC130926
Remote Similarity 0.5828 NPC145446
Remote Similarity 0.5828 NPC137172
Remote Similarity 0.5828 NPC174754
Remote Similarity 0.5823 NPC37074
Remote Similarity 0.5823 NPC172403
Remote Similarity 0.5822 NPC24777
Remote Similarity 0.5819 NPC247251
Remote Similarity 0.5818 NPC477838
Remote Similarity 0.5818 NPC298821
Remote Similarity 0.5818 NPC477837
Remote Similarity 0.5818 NPC77572
Remote Similarity 0.5813 NPC329595
Remote Similarity 0.5813 NPC326599
Remote Similarity 0.5813 NPC114102
Remote Similarity 0.5811 NPC165646
Remote Similarity 0.581 NPC198741
Remote Similarity 0.5808 NPC178466
Remote Similarity 0.5808 NPC63628
Remote Similarity 0.5793 NPC194359
Remote Similarity 0.5793 NPC186469
Remote Similarity 0.5793 NPC28641
Remote Similarity 0.5793 NPC95366
Remote Similarity 0.5793 NPC248505
Remote Similarity 0.5789 NPC5932
Remote Similarity 0.5786 NPC247146
Remote Similarity 0.5786 NPC302378
Remote Similarity 0.5786 NPC155838
Remote Similarity 0.5784 NPC267408
Remote Similarity 0.5783 NPC123761
Remote Similarity 0.5779 NPC83279
Remote Similarity 0.5778 NPC252960
Remote Similarity 0.5776 NPC118419
Remote Similarity 0.5775 NPC310905
Remote Similarity 0.5775 NPC12714
Remote Similarity 0.5774 NPC244338
Remote Similarity 0.5774 NPC247298
Remote Similarity 0.5774 NPC294249
Remote Similarity 0.5772 NPC303522
Remote Similarity 0.5771 NPC160931
Remote Similarity 0.5771 NPC37205
Remote Similarity 0.5764 NPC17537
Remote Similarity 0.5762 NPC111225
Remote Similarity 0.5759 NPC189589
Remote Similarity 0.5759 NPC469622
Remote Similarity 0.5758 NPC299583
Remote Similarity 0.5754 NPC247972
Remote Similarity 0.5753 NPC309982
Remote Similarity 0.5753 NPC146530
Remote Similarity 0.5753 NPC97811
Remote Similarity 0.575 NPC52029
Remote Similarity 0.575 NPC35961
Remote Similarity 0.575 NPC26653
Remote Similarity 0.575 NPC270849
Remote Similarity 0.575 NPC195749
Remote Similarity 0.575 NPC248355
Remote Similarity 0.575 NPC200555
Remote Similarity 0.575 NPC160193
Remote Similarity 0.575 NPC196026
Remote Similarity 0.575 NPC166040

Drug Structure

External Identifiers

TTD   DIB005673
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  252.09
ALogP  -0.5263
MLogP  2.12
XLogP  0.826
HDA  3
HBD  1
Rotatable Bonds  4
TPSA  52.08
RO5 Violation  0