Drug Information

Drug ID:  NPD223
Drug Name:  
Molecular Formula:  C10H12N4O6S
Canonical SMILES:  OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)sc2c1[nH]c(=N)nc2O
Standard InCHI:  InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1
Standard InCHIKey:  TZYVRXZQAWPIAB-FCLHUMLKSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD223

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 0.7526 NPC43246
Intermediate Similarity 0.7526 NPC89051
Intermediate Similarity 0.7475 NPC315063
Intermediate Similarity 0.7449 NPC210456
Intermediate Similarity 0.7449 NPC163352
Intermediate Similarity 0.7216 NPC106780
Intermediate Similarity 0.7143 NPC112842
Intermediate Similarity 0.7143 NPC71339
Intermediate Similarity 0.7128 NPC329077
Intermediate Similarity 0.7019 NPC36985
Intermediate Similarity 0.7019 NPC17892
Remote Similarity 0.6952 NPC73765
Remote Similarity 0.6952 NPC317639
Remote Similarity 0.6952 NPC283698
Remote Similarity 0.6931 NPC62927
Remote Similarity 0.6931 NPC190334
Remote Similarity 0.6863 NPC328806
Remote Similarity 0.6796 NPC171116
Remote Similarity 0.6731 NPC324390
Remote Similarity 0.6667 NPC322594
Remote Similarity 0.6667 NPC320249
Remote Similarity 0.6667 NPC327344
Remote Similarity 0.6637 NPC329277
Remote Similarity 0.6634 NPC229249
Remote Similarity 0.6542 NPC318166
Remote Similarity 0.6542 NPC324516
Remote Similarity 0.6531 NPC325902
Remote Similarity 0.6481 NPC280946
Remote Similarity 0.6481 NPC226769
Remote Similarity 0.6481 NPC6166
Remote Similarity 0.6458 NPC315806
Remote Similarity 0.6422 NPC120887
Remote Similarity 0.6422 NPC90240
Remote Similarity 0.6396 NPC328914
Remote Similarity 0.6364 NPC328779
Remote Similarity 0.6239 NPC155087
Remote Similarity 0.6239 NPC149843
Remote Similarity 0.6117 NPC242077
Remote Similarity 0.6117 NPC319753
Remote Similarity 0.6095 NPC325723
Remote Similarity 0.6091 NPC329384
Remote Similarity 0.5897 NPC314413
Remote Similarity 0.5897 NPC314398
Remote Similarity 0.5897 NPC239705
Remote Similarity 0.5847 NPC166242
Remote Similarity 0.5847 NPC322449
Remote Similarity 0.5847 NPC92874
Remote Similarity 0.5847 NPC62845
Remote Similarity 0.5847 NPC189854
Remote Similarity 0.5846 NPC315058
Remote Similarity 0.5814 NPC325750
Remote Similarity 0.5798 NPC325900
Remote Similarity 0.5798 NPC10897
Remote Similarity 0.5778 NPC319221
Remote Similarity 0.5727 NPC109188
Remote Similarity 0.5714 NPC313962
Remote Similarity 0.5704 NPC324009
Remote Similarity 0.5693 NPC61198
Remote Similarity 0.5645 NPC478024
Remote Similarity 0.562 NPC262926

Drug Structure

External Identifiers

TTD   DCL000323
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   172984
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  316.05
ALogP  -1.7239
MLogP  1.35
XLogP  -1.44
HDA  10
HBD  6
Rotatable Bonds  6
TPSA  184
RO5 Violation  1