Drug Information

Drug ID:  NPD9634
Drug Name:  
Molecular Formula:  C9H14NO5P
Canonical SMILES:  CNCCc1ccc(c(c1)O)OP(=O)(O)O
Standard InCHI:  InChI=1S/C9H14NO5P/c1-10-5-4-7-2-3-9(8(11)6-7)15-16(12,13)14/h2-3,6,10-11H,4-5H2,1H3,(H2,12,13,14)
Standard InCHIKey:  WHEGQKBWPSOMHG-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9634

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 0.9402 NPC85276
High Similarity 0.8889 NPC146422
High Similarity 0.873 NPC236347
High Similarity 0.873 NPC323775
High Similarity 0.8504 NPC318965
Intermediate Similarity 0.843 NPC142599
Intermediate Similarity 0.832 NPC115627
Intermediate Similarity 0.832 NPC169207
Intermediate Similarity 0.832 NPC118522
Intermediate Similarity 0.8258 NPC300020
Intermediate Similarity 0.8258 NPC33338
Intermediate Similarity 0.8258 NPC302171
Intermediate Similarity 0.8226 NPC137096
Intermediate Similarity 0.8203 NPC140359
Intermediate Similarity 0.8203 NPC13020
Intermediate Similarity 0.812 NPC68055
Intermediate Similarity 0.803 NPC271808
Intermediate Similarity 0.7984 NPC298486
Intermediate Similarity 0.7971 NPC323123
Intermediate Similarity 0.7955 NPC16031
Intermediate Similarity 0.7955 NPC145888
Intermediate Similarity 0.7955 NPC161593
Intermediate Similarity 0.7953 NPC268572
Intermediate Similarity 0.7923 NPC318777
Intermediate Similarity 0.792 NPC213
Intermediate Similarity 0.792 NPC10286
Intermediate Similarity 0.7899 NPC170170
Intermediate Similarity 0.7899 NPC219233
Intermediate Similarity 0.7899 NPC211468
Intermediate Similarity 0.7874 NPC122009
Intermediate Similarity 0.7863 NPC125732
Intermediate Similarity 0.7852 NPC88667
Intermediate Similarity 0.7829 NPC284078
Intermediate Similarity 0.7797 NPC155847
Intermediate Similarity 0.7797 NPC289381
Intermediate Similarity 0.7795 NPC283468
Intermediate Similarity 0.7778 NPC326599
Intermediate Similarity 0.7778 NPC329595
Intermediate Similarity 0.7778 NPC109955
Intermediate Similarity 0.7744 NPC321561
Intermediate Similarity 0.7667 NPC196479
Intermediate Similarity 0.7656 NPC120075
Intermediate Similarity 0.7622 NPC294249
Intermediate Similarity 0.7607 NPC107522
Intermediate Similarity 0.7603 NPC120719
Intermediate Similarity 0.7603 NPC471511
Intermediate Similarity 0.7583 NPC110764
Intermediate Similarity 0.7581 NPC145638
Intermediate Similarity 0.7581 NPC290566
Intermediate Similarity 0.7557 NPC326079
Intermediate Similarity 0.7556 NPC153990
Intermediate Similarity 0.7521 NPC178902
Intermediate Similarity 0.75 NPC29601
Intermediate Similarity 0.75 NPC223393
Intermediate Similarity 0.7481 NPC322366
Intermediate Similarity 0.748 NPC477814
Intermediate Similarity 0.7464 NPC208757
Intermediate Similarity 0.7464 NPC214869
Intermediate Similarity 0.746 NPC280382
Intermediate Similarity 0.7459 NPC52087
Intermediate Similarity 0.7459 NPC12278
Intermediate Similarity 0.7445 NPC262641
Intermediate Similarity 0.744 NPC228343
Intermediate Similarity 0.744 NPC254833
Intermediate Similarity 0.744 NPC71266
Intermediate Similarity 0.7426 NPC251571
Intermediate Similarity 0.7417 NPC131587
Intermediate Similarity 0.7413 NPC66518
Intermediate Similarity 0.7405 NPC283760
Intermediate Similarity 0.7398 NPC239291
Intermediate Similarity 0.7391 NPC114102
Intermediate Similarity 0.7383 NPC76213
Intermediate Similarity 0.7383 NPC277669
Intermediate Similarity 0.7376 NPC301050
Intermediate Similarity 0.7376 NPC131204
Intermediate Similarity 0.7339 NPC231705
Intermediate Similarity 0.7338 NPC93882
Intermediate Similarity 0.7338 NPC130595
Intermediate Similarity 0.7319 NPC195749
Intermediate Similarity 0.7319 NPC52029
Intermediate Similarity 0.7319 NPC35961
Intermediate Similarity 0.7317 NPC79672
Intermediate Similarity 0.7303 NPC37205
Intermediate Similarity 0.7303 NPC160931
Intermediate Similarity 0.7302 NPC258056
Intermediate Similarity 0.7286 NPC6854
Intermediate Similarity 0.7286 NPC285078
Intermediate Similarity 0.7286 NPC160692
Intermediate Similarity 0.7286 NPC313737
Intermediate Similarity 0.7285 NPC2295
Intermediate Similarity 0.7285 NPC477564
Intermediate Similarity 0.728 NPC142297
Intermediate Similarity 0.7248 NPC60538
Intermediate Similarity 0.7248 NPC207824
Intermediate Similarity 0.7246 NPC155838
Intermediate Similarity 0.7244 NPC474149
Intermediate Similarity 0.7244 NPC174096
Intermediate Similarity 0.7244 NPC120982
Intermediate Similarity 0.7244 NPC226401
Intermediate Similarity 0.7244 NPC222084
Intermediate Similarity 0.7244 NPC79793
Intermediate Similarity 0.7244 NPC147634
Intermediate Similarity 0.7236 NPC477801
Intermediate Similarity 0.7236 NPC477802
Intermediate Similarity 0.7234 NPC218530
Intermediate Similarity 0.7222 NPC233835
Intermediate Similarity 0.7222 NPC153690
Intermediate Similarity 0.7209 NPC148969
Intermediate Similarity 0.7209 NPC264558
Intermediate Similarity 0.72 NPC1075
Intermediate Similarity 0.72 NPC294902
Intermediate Similarity 0.72 NPC1786
Intermediate Similarity 0.719 NPC107619
Intermediate Similarity 0.7188 NPC173746
Intermediate Similarity 0.7188 NPC257124
Intermediate Similarity 0.7188 NPC257430
Intermediate Similarity 0.7188 NPC8547
Intermediate Similarity 0.7188 NPC268032
Intermediate Similarity 0.7188 NPC187583
Intermediate Similarity 0.7188 NPC179002
Intermediate Similarity 0.7188 NPC297657
Intermediate Similarity 0.7188 NPC156840
Intermediate Similarity 0.7183 NPC6913
Intermediate Similarity 0.7176 NPC281686
Intermediate Similarity 0.7176 NPC188867
Intermediate Similarity 0.7176 NPC106551
Intermediate Similarity 0.7172 NPC323204
Intermediate Similarity 0.7165 NPC55617
Intermediate Similarity 0.7165 NPC62258
Intermediate Similarity 0.7163 NPC267237
Intermediate Similarity 0.7154 NPC327226
Intermediate Similarity 0.7143 NPC308885
Intermediate Similarity 0.7143 NPC255550
Intermediate Similarity 0.7111 NPC211992
Intermediate Similarity 0.7101 NPC301713
Intermediate Similarity 0.7099 NPC317254
Intermediate Similarity 0.7094 NPC27974
Intermediate Similarity 0.7092 NPC149379
Intermediate Similarity 0.709 NPC252817
Intermediate Similarity 0.7087 NPC34864
Intermediate Similarity 0.7087 NPC105727
Intermediate Similarity 0.7087 NPC24101
Intermediate Similarity 0.7087 NPC96224
Intermediate Similarity 0.7087 NPC114392
Intermediate Similarity 0.7087 NPC58427
Intermediate Similarity 0.7083 NPC253429
Intermediate Similarity 0.7083 NPC160607
Intermediate Similarity 0.7083 NPC312770
Intermediate Similarity 0.7083 NPC41473
Intermediate Similarity 0.7083 NPC14600
Intermediate Similarity 0.7083 NPC204848
Intermediate Similarity 0.708 NPC105513
Intermediate Similarity 0.7077 NPC471485
Intermediate Similarity 0.7077 NPC59387
Intermediate Similarity 0.7067 NPC246587
Intermediate Similarity 0.7067 NPC476571
Intermediate Similarity 0.7067 NPC428
Intermediate Similarity 0.7067 NPC24233
Intermediate Similarity 0.7067 NPC147390
Intermediate Similarity 0.7067 NPC135538
Intermediate Similarity 0.7063 NPC19149
Intermediate Similarity 0.7054 NPC226250
Intermediate Similarity 0.7054 NPC21890
Intermediate Similarity 0.705 NPC186898
Intermediate Similarity 0.704 NPC226778
Intermediate Similarity 0.704 NPC304761
Intermediate Similarity 0.704 NPC150254
Intermediate Similarity 0.704 NPC147000
Intermediate Similarity 0.7034 NPC231572
Intermediate Similarity 0.7034 NPC299583
Intermediate Similarity 0.7031 NPC172046
Intermediate Similarity 0.7031 NPC36108
Intermediate Similarity 0.7031 NPC233731
Intermediate Similarity 0.7031 NPC7097
Intermediate Similarity 0.7031 NPC246358
Intermediate Similarity 0.7025 NPC274678
Intermediate Similarity 0.7023 NPC120280
Intermediate Similarity 0.7023 NPC118202
Intermediate Similarity 0.7015 NPC239697
Intermediate Similarity 0.7009 NPC23167
Intermediate Similarity 0.7008 NPC176527
Intermediate Similarity 0.7 NPC179825
Intermediate Similarity 0.7 NPC191376
Intermediate Similarity 0.7 NPC321505
Remote Similarity 0.6992 NPC145023
Remote Similarity 0.6992 NPC610
Remote Similarity 0.6992 NPC200988
Remote Similarity 0.6992 NPC293619
Remote Similarity 0.6992 NPC175799
Remote Similarity 0.6986 NPC168861
Remote Similarity 0.6985 NPC27581
Remote Similarity 0.6984 NPC42383
Remote Similarity 0.697 NPC472893
Remote Similarity 0.697 NPC4665
Remote Similarity 0.6966 NPC48202
Remote Similarity 0.6966 NPC214988
Remote Similarity 0.6966 NPC193528
Remote Similarity 0.6953 NPC97811
Remote Similarity 0.6949 NPC25493
Remote Similarity 0.6949 NPC113460

Drug Structure

External Identifiers

TTD   DIB001247
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  247.06
ALogP  -0.9073
MLogP  1.68
XLogP  -0.698
HDA  4
HBD  4
Rotatable Bonds  9
TPSA  108.83
RO5 Violation  0