Drug Information

Drug ID:  NPD9546
Drug Name:  Broxuridine
Molecular Formula:  C9H11BrN2O5
Canonical SMILES:  OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(nc1=O)O
Standard InCHI:  InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Standard InCHIKey:  WOVKYSAHUYNSMH-RRKCRQDMSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9546

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 0.9 NPC106780
High Similarity 0.8889 NPC71339
High Similarity 0.8889 NPC112842
High Similarity 0.8736 NPC317639
High Similarity 0.8675 NPC43246
High Similarity 0.8675 NPC89051
High Similarity 0.8571 NPC210456
High Similarity 0.8571 NPC163352
Intermediate Similarity 0.8372 NPC171116
Intermediate Similarity 0.8276 NPC324390
Intermediate Similarity 0.8182 NPC322594
Intermediate Similarity 0.8182 NPC327344
Intermediate Similarity 0.8182 NPC320249
Intermediate Similarity 0.8 NPC324516
Intermediate Similarity 0.8 NPC17892
Intermediate Similarity 0.8 NPC318166
Intermediate Similarity 0.8 NPC36985
Intermediate Similarity 0.7955 NPC315063
Intermediate Similarity 0.7912 NPC73765
Intermediate Similarity 0.7912 NPC283698
Intermediate Similarity 0.7805 NPC329077
Intermediate Similarity 0.7711 NPC325902
Intermediate Similarity 0.7191 NPC229249
Intermediate Similarity 0.7159 NPC319753
Intermediate Similarity 0.7129 NPC329277
Intermediate Similarity 0.7111 NPC325723
Remote Similarity 0.699 NPC149843
Remote Similarity 0.699 NPC155087
Remote Similarity 0.6957 NPC190334
Remote Similarity 0.6957 NPC62927
Remote Similarity 0.6882 NPC328806
Remote Similarity 0.6628 NPC315806
Remote Similarity 0.6531 NPC329384
Remote Similarity 0.6465 NPC6166
Remote Similarity 0.6465 NPC280946
Remote Similarity 0.6465 NPC226769
Remote Similarity 0.64 NPC120887
Remote Similarity 0.64 NPC90240
Remote Similarity 0.6337 NPC328779
Remote Similarity 0.6214 NPC328914
Remote Similarity 0.6126 NPC478024
Remote Similarity 0.6122 NPC109188
Remote Similarity 0.6102 NPC284651
Remote Similarity 0.605 NPC315058
Remote Similarity 0.6017 NPC325750
Remote Similarity 0.5902 NPC313962
Remote Similarity 0.561 NPC293551

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  305.99
ALogP  -1.7644
MLogP  1.57
XLogP  -0.428
HDA  7
HBD  3
Rotatable Bonds  6
TPSA  102.59
RO5 Violation  0