Drug Information

Drug ID:  NPD9559
Drug Name:  Ropidoxuridine
Molecular Formula:  C9H11IN2O4
Canonical SMILES:  OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)cnc1=O
Standard InCHI:  InChI=1S/C9H11IN2O4/c10-5-2-11-9(15)12(3-5)8-1-6(14)7(4-13)16-8/h2-3,6-8,13-14H,1,4H2/t6-,7+,8+/m0/s1
Standard InCHIKey:  XIJXHOVKJAXCGJ-XLPZGREQSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9559

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 0.8659 NPC112842
High Similarity 0.8659 NPC71339
High Similarity 0.8537 NPC106780
Intermediate Similarity 0.8353 NPC210456
Intermediate Similarity 0.8353 NPC163352
Intermediate Similarity 0.8235 NPC89051
Intermediate Similarity 0.8235 NPC43246
Intermediate Similarity 0.8161 NPC171116
Intermediate Similarity 0.7978 NPC327344
Intermediate Similarity 0.7955 NPC315063
Intermediate Similarity 0.7865 NPC324390
Intermediate Similarity 0.7805 NPC329077
Intermediate Similarity 0.7802 NPC318166
Intermediate Similarity 0.7802 NPC324516
Intermediate Similarity 0.7778 NPC320249
Intermediate Similarity 0.7778 NPC322594
Intermediate Similarity 0.7711 NPC325902
Intermediate Similarity 0.7609 NPC36985
Intermediate Similarity 0.7609 NPC17892
Intermediate Similarity 0.7527 NPC73765
Intermediate Similarity 0.7527 NPC283698
Intermediate Similarity 0.7527 NPC317639
Intermediate Similarity 0.7191 NPC229249
Intermediate Similarity 0.7159 NPC319753
Intermediate Similarity 0.7111 NPC325723
Intermediate Similarity 0.7065 NPC328806
Remote Similarity 0.6957 NPC190334
Remote Similarity 0.6957 NPC62927
Remote Similarity 0.6796 NPC329277
Remote Similarity 0.6667 NPC149843
Remote Similarity 0.6667 NPC155087
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 0.6458 NPC109188
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 0.5833 NPC284651
Remote Similarity 0.5785 NPC315058
Remote Similarity 0.575 NPC325750
Remote Similarity 0.5645 NPC313962
Remote Similarity 0.561 NPC293551

Drug Structure

External Identifiers

TTD   DIB002375
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  337.98
ALogP  -1.8872
MLogP  1.68
XLogP  -0.077
HDA  6
HBD  2
Rotatable Bonds  5
TPSA  82.36
RO5 Violation  0