Drug Information

Drug ID:  NPD9560
Drug Name:  
Molecular Formula:  C9H11IN2O5
Canonical SMILES:  OC[C@H]1OC(C[C@@H]1O)n1cc(I)c(nc1=O)O
Standard InCHI:  InChI=1S/C9H11IN2O5/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:  XQFRJNBWHJMXHO-GFCOJPQKSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9560

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 0.9114 NPC106780
High Similarity 0.9 NPC112842
High Similarity 0.9 NPC71339
High Similarity 0.878 NPC89051
High Similarity 0.878 NPC43246
High Similarity 0.8675 NPC210456
High Similarity 0.8675 NPC163352
Intermediate Similarity 0.8471 NPC171116
Intermediate Similarity 0.8372 NPC324390
Intermediate Similarity 0.8276 NPC327344
Intermediate Similarity 0.8276 NPC322594
Intermediate Similarity 0.8276 NPC320249
Intermediate Similarity 0.809 NPC17892
Intermediate Similarity 0.809 NPC324516
Intermediate Similarity 0.809 NPC318166
Intermediate Similarity 0.809 NPC36985
Intermediate Similarity 0.8046 NPC315063
Intermediate Similarity 0.8 NPC73765
Intermediate Similarity 0.8 NPC317639
Intermediate Similarity 0.8 NPC283698
Intermediate Similarity 0.7901 NPC329077
Intermediate Similarity 0.7805 NPC325902
Intermediate Similarity 0.7273 NPC229249
Intermediate Similarity 0.7241 NPC319753
Intermediate Similarity 0.72 NPC329277
Intermediate Similarity 0.7191 NPC325723
Intermediate Similarity 0.7059 NPC149843
Intermediate Similarity 0.7059 NPC155087
Intermediate Similarity 0.7033 NPC190334
Intermediate Similarity 0.7033 NPC62927
Remote Similarity 0.6957 NPC328806
Remote Similarity 0.6706 NPC315806
Remote Similarity 0.6598 NPC329384
Remote Similarity 0.6531 NPC280946
Remote Similarity 0.6531 NPC6166
Remote Similarity 0.6531 NPC226769
Remote Similarity 0.6465 NPC120887
Remote Similarity 0.6465 NPC90240
Remote Similarity 0.64 NPC328779
Remote Similarity 0.6275 NPC328914
Remote Similarity 0.6186 NPC109188
Remote Similarity 0.6182 NPC478024
Remote Similarity 0.6154 NPC284651
Remote Similarity 0.6102 NPC315058
Remote Similarity 0.6068 NPC325750
Remote Similarity 0.595 NPC313962
Remote Similarity 0.5679 NPC293551
Remote Similarity 0.5652 NPC470782
Remote Similarity 0.5604 NPC126186

Drug Structure

External Identifiers

TTD   DAP000997
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16051928
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  353.97
ALogP  -1.9346
MLogP  1.57
XLogP  -0.158
HDA  7
HBD  3
Rotatable Bonds  6
TPSA  102.59
RO5 Violation  0