Drug Information

Drug ID:  NPD8974
Drug Name:  
Molecular Formula:  C6H11O7P
Canonical SMILES:  OC(=O)CCC(C(=O)O)CP(=O)(O)O
Standard InCHI:  InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
Standard InCHIKey:  ISEYJGQFXSTPMQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8974

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 0.8095 NPC325454
Intermediate Similarity 0.7333 NPC240109
Intermediate Similarity 0.7317 NPC125575
Remote Similarity 0.6792 NPC317680
Remote Similarity 0.6667 NPC206924
Remote Similarity 0.6667 NPC252843
Remote Similarity 0.6667 NPC310220
Remote Similarity 0.6522 NPC38930
Remote Similarity 0.6383 NPC3531
Remote Similarity 0.6279 NPC280532
Remote Similarity 0.6226 NPC476469
Remote Similarity 0.619 NPC151140
Remote Similarity 0.619 NPC104195
Remote Similarity 0.619 NPC61066
Remote Similarity 0.619 NPC122768
Remote Similarity 0.619 NPC174368
Remote Similarity 0.617 NPC128713
Remote Similarity 0.6136 NPC328710
Remote Similarity 0.6136 NPC18224
Remote Similarity 0.6122 NPC248763
Remote Similarity 0.6122 NPC325452
Remote Similarity 0.5926 NPC293378
Remote Similarity 0.5882 NPC319680
Remote Similarity 0.5789 NPC323401
Remote Similarity 0.5789 NPC19676
Remote Similarity 0.5778 NPC175342
Remote Similarity 0.5769 NPC242655
Remote Similarity 0.5769 NPC38891
Remote Similarity 0.5769 NPC55023
Remote Similarity 0.5763 NPC473936
Remote Similarity 0.5745 NPC134782
Remote Similarity 0.566 NPC314679
Remote Similarity 0.5652 NPC307027
Remote Similarity 0.5652 NPC127142
Remote Similarity 0.5652 NPC7814

Drug Structure

External Identifiers

TTD   DNC000053
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10130754
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  226.02
ALogP  -1.5945
MLogP  1.24
XLogP  -2.009
HDA  7
HBD  4
Rotatable Bonds  10
TPSA  141.94
RO5 Violation  0