Drug Information

Drug ID:  NPD9114
Drug Name:  
Molecular Formula:  C6H8O4
Canonical SMILES:  C/C(=C(C(=O)[O-])/C)/C(=O)[O-]
Standard InCHI:  InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3+
Standard InCHIKey:  CGBYBGVMDAPUIH-ONEGZZNKSA-L
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9114

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 0.7941 NPC9290
Intermediate Similarity 0.7429 NPC308418
Intermediate Similarity 0.7188 NPC323552
Remote Similarity 0.6857 NPC224651
Remote Similarity 0.6857 NPC217161
Remote Similarity 0.6857 NPC98098
Remote Similarity 0.6667 NPC60675
Remote Similarity 0.6667 NPC297363
Remote Similarity 0.6512 NPC87137
Remote Similarity 0.641 NPC298413
Remote Similarity 0.6316 NPC107877
Remote Similarity 0.625 NPC281043
Remote Similarity 0.6154 NPC63598
Remote Similarity 0.6098 NPC159773
Remote Similarity 0.6047 NPC6963
Remote Similarity 0.6047 NPC304079
Remote Similarity 0.5957 NPC15129
Remote Similarity 0.5957 NPC43053
Remote Similarity 0.5952 NPC41409
Remote Similarity 0.5909 NPC270706
Remote Similarity 0.587 NPC122212
Remote Similarity 0.587 NPC137419
Remote Similarity 0.587 NPC126184
Remote Similarity 0.5854 NPC8270
Remote Similarity 0.5854 NPC297608
Remote Similarity 0.5854 NPC250954
Remote Similarity 0.5806 NPC8187
Remote Similarity 0.5806 NPC203105
Remote Similarity 0.5789 NPC122676
Remote Similarity 0.5778 NPC128280
Remote Similarity 0.5778 NPC308331
Remote Similarity 0.5758 NPC230726
Remote Similarity 0.5758 NPC314668
Remote Similarity 0.5758 NPC211250
Remote Similarity 0.5745 NPC236338
Remote Similarity 0.5745 NPC15789
Remote Similarity 0.5745 NPC221467
Remote Similarity 0.5714 NPC221250
Remote Similarity 0.5676 NPC109034
Remote Similarity 0.561 NPC147824
Remote Similarity 0.56 NPC478120
Remote Similarity 0.56 NPC154626

Drug Structure

External Identifiers

TTD   DNCL001649
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   53249654
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  142.03
ALogP  -0.4746
MLogP  1.68
XLogP  -1.016
HDA  4
HBD  0
Rotatable Bonds  6
TPSA  80.26
RO5 Violation  0