Drug Information

Drug ID:  NPD9580
Drug Name:  
Molecular Formula:  C9H12N2O6
Canonical SMILES:  OCC1OC(C(C1O)O)n1ccc(nc1=O)O
Standard InCHI:  InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)
Standard InCHIKey:  DRTQHJPVMGBUCF-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9580

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 1.0 NPC43246
High Similarity 1.0 NPC89051
High Similarity 0.962 NPC106780
High Similarity 0.9186 NPC17892
High Similarity 0.9186 NPC36985
High Similarity 0.9167 NPC315063
High Similarity 0.908 NPC73765
High Similarity 0.908 NPC283698
High Similarity 0.8929 NPC210456
High Similarity 0.8929 NPC163352
High Similarity 0.8837 NPC324390
High Similarity 0.8736 NPC320249
High Similarity 0.8736 NPC322594
High Similarity 0.8571 NPC71339
High Similarity 0.8571 NPC112842
Intermediate Similarity 0.8395 NPC329077
Intermediate Similarity 0.8242 NPC317639
Intermediate Similarity 0.8144 NPC329277
Intermediate Similarity 0.809 NPC171116
Intermediate Similarity 0.8068 NPC62927
Intermediate Similarity 0.8068 NPC190334
Intermediate Similarity 0.798 NPC149843
Intermediate Similarity 0.798 NPC155087
Intermediate Similarity 0.7912 NPC327344
Intermediate Similarity 0.7742 NPC318166
Intermediate Similarity 0.7742 NPC324516
Intermediate Similarity 0.7727 NPC229249
Intermediate Similarity 0.7647 NPC325902
Intermediate Similarity 0.7474 NPC280946
Intermediate Similarity 0.7474 NPC6166
Intermediate Similarity 0.7474 NPC226769
Intermediate Similarity 0.7396 NPC120887
Intermediate Similarity 0.7396 NPC90240
Intermediate Similarity 0.732 NPC328779
Intermediate Similarity 0.7204 NPC328806
Intermediate Similarity 0.7172 NPC328914
Intermediate Similarity 0.7111 NPC319753
Intermediate Similarity 0.7065 NPC325723
Intermediate Similarity 0.701 NPC329384
Remote Similarity 0.6977 NPC315806
Remote Similarity 0.693 NPC284651
Remote Similarity 0.687 NPC315058
Remote Similarity 0.6697 NPC478024
Remote Similarity 0.6695 NPC313962
Remote Similarity 0.6598 NPC109188
Remote Similarity 0.641 NPC325750
Remote Similarity 0.6087 NPC470782
Remote Similarity 0.6044 NPC126186
Remote Similarity 0.5948 NPC313813
Remote Similarity 0.5783 NPC293551
Remote Similarity 0.5652 NPC470781
Remote Similarity 0.5638 NPC192521
Remote Similarity 0.5612 NPC470783

Drug Structure

External Identifiers

TTD   DCL001019
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1177
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  244.07
ALogP  -2.5465
MLogP  1.57
XLogP  -1.782
HDA  8
HBD  4
Rotatable Bonds  6
TPSA  122.82
RO5 Violation  0