Drug Information

Drug ID:  NPD1127
Drug Name:  Xanthinol Niacinate
Molecular Formula:  C13H21N5O4.C6H5NO2
Canonical SMILES:  OC(=O)c1cccnc1.OCCN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O)C
Standard InCHI:  InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
Standard InCHIKey:  GEPMAHVDJHFBJI-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1127

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 0.9658 NPC109322
High Similarity 0.925 NPC180493
High Similarity 0.8803 NPC256849
High Similarity 0.8644 NPC303899
Intermediate Similarity 0.8319 NPC47936
Intermediate Similarity 0.808 NPC252603
Intermediate Similarity 0.8028 NPC321052
Intermediate Similarity 0.8 NPC75131
Intermediate Similarity 0.7857 NPC158847
Intermediate Similarity 0.776 NPC148385
Intermediate Similarity 0.7638 NPC278549
Intermediate Similarity 0.7626 NPC167285
Intermediate Similarity 0.7626 NPC226184
Intermediate Similarity 0.7626 NPC76544
Intermediate Similarity 0.7279 NPC326694
Intermediate Similarity 0.7266 NPC199790
Intermediate Similarity 0.7154 NPC476561
Remote Similarity 0.6984 NPC119133
Remote Similarity 0.6905 NPC476099
Remote Similarity 0.6772 NPC476562
Remote Similarity 0.6736 NPC320818
Remote Similarity 0.6693 NPC10466
Remote Similarity 0.6667 NPC317821
Remote Similarity 0.6618 NPC327579
Remote Similarity 0.6599 NPC129756
Remote Similarity 0.6556 NPC189068
Remote Similarity 0.6513 NPC309832
Remote Similarity 0.6513 NPC219313
Remote Similarity 0.649 NPC107374
Remote Similarity 0.649 NPC156461
Remote Similarity 0.649 NPC21448
Remote Similarity 0.6467 NPC229974
Remote Similarity 0.6447 NPC164665
Remote Similarity 0.6419 NPC33996
Remote Similarity 0.6418 NPC41958
Remote Similarity 0.6405 NPC269827
Remote Similarity 0.6389 NPC246193
Remote Similarity 0.638 NPC325906
Remote Similarity 0.6333 NPC209525
Remote Similarity 0.6333 NPC161659
Remote Similarity 0.6323 NPC136349
Remote Similarity 0.6319 NPC324484
Remote Similarity 0.6276 NPC104011
Remote Similarity 0.626 NPC476564
Remote Similarity 0.625 NPC239737
Remote Similarity 0.625 NPC313547
Remote Similarity 0.625 NPC314152
Remote Similarity 0.6242 NPC85689
Remote Similarity 0.6242 NPC211025
Remote Similarity 0.6242 NPC185991
Remote Similarity 0.6226 NPC174802
Remote Similarity 0.6216 NPC262926
Remote Similarity 0.6205 NPC290959
Remote Similarity 0.6203 NPC321814
Remote Similarity 0.6203 NPC328479
Remote Similarity 0.6203 NPC207633
Remote Similarity 0.6203 NPC472816
Remote Similarity 0.619 NPC57279
Remote Similarity 0.6181 NPC144223
Remote Similarity 0.6178 NPC150853
Remote Similarity 0.6174 NPC61198
Remote Similarity 0.6164 NPC212551
Remote Similarity 0.6164 NPC164952
Remote Similarity 0.6164 NPC302778
Remote Similarity 0.6164 NPC130586
Remote Similarity 0.6154 NPC121222
Remote Similarity 0.6154 NPC174114
Remote Similarity 0.6154 NPC248007
Remote Similarity 0.6154 NPC87981
Remote Similarity 0.6149 NPC226245
Remote Similarity 0.6139 NPC161224
Remote Similarity 0.6111 NPC195140
Remote Similarity 0.6087 NPC224076
Remote Similarity 0.6087 NPC52238
Remote Similarity 0.6049 NPC313754
Remote Similarity 0.6049 NPC316618
Remote Similarity 0.6049 NPC54320
Remote Similarity 0.6049 NPC311197
Remote Similarity 0.6039 NPC74306
Remote Similarity 0.6039 NPC315642
Remote Similarity 0.5987 NPC30326
Remote Similarity 0.5974 NPC186619
Remote Similarity 0.5973 NPC324009
Remote Similarity 0.5964 NPC323091
Remote Similarity 0.5962 NPC274384
Remote Similarity 0.5962 NPC89147
Remote Similarity 0.5962 NPC317746
Remote Similarity 0.5951 NPC93365
Remote Similarity 0.5944 NPC139776
Remote Similarity 0.5933 NPC319221
Remote Similarity 0.5924 NPC64705
Remote Similarity 0.5924 NPC232408
Remote Similarity 0.5912 NPC4837
Remote Similarity 0.5912 NPC312187
Remote Similarity 0.5897 NPC318590
Remote Similarity 0.5897 NPC211820
Remote Similarity 0.5897 NPC251233
Remote Similarity 0.586 NPC177169
Remote Similarity 0.5844 NPC470139
Remote Similarity 0.5833 NPC293163
Remote Similarity 0.5821 NPC59314
Remote Similarity 0.5799 NPC261595
Remote Similarity 0.5765 NPC324033
Remote Similarity 0.5765 NPC321458
Remote Similarity 0.5752 NPC470140
Remote Similarity 0.5747 NPC189261
Remote Similarity 0.5746 NPC273327
Remote Similarity 0.5745 NPC63433
Remote Similarity 0.573 NPC24589
Remote Similarity 0.5722 NPC78941
Remote Similarity 0.5722 NPC282458
Remote Similarity 0.5714 NPC470141
Remote Similarity 0.5697 NPC472833
Remote Similarity 0.569 NPC326529
Remote Similarity 0.5662 NPC18335
Remote Similarity 0.5657 NPC324198
Remote Similarity 0.5657 NPC164845
Remote Similarity 0.5657 NPC319100
Remote Similarity 0.5641 NPC210947
Remote Similarity 0.564 NPC326082
Remote Similarity 0.5636 NPC60537
Remote Similarity 0.5629 NPC287876
Remote Similarity 0.56 NPC313897

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  311.16
ALogP  -1.3425
MLogP  1.9
XLogP  -2.153
HDA  9
HBD  2
Rotatable Bonds  11
TPSA  102.14
RO5 Violation  0