Drug Information

Drug ID:  NPD8975
Drug Name:  
Molecular Formula:  C6H11O7P
Canonical SMILES:  OOP(CC(C(=O)O)CCC(=O)O)O
Standard InCHI:  InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(12)13-11/h4,11-12H,1-3H2,(H,7,8)(H,9,10)
Standard InCHIKey:  HKANXFJUBKMWSW-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8975

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 0.8293 NPC325454
Intermediate Similarity 0.75 NPC240109
Intermediate Similarity 0.75 NPC125575
Remote Similarity 0.6818 NPC206924
Remote Similarity 0.6818 NPC252843
Remote Similarity 0.6809 NPC310220
Remote Similarity 0.6667 NPC38930
Remote Similarity 0.6522 NPC3531
Remote Similarity 0.6429 NPC280532
Remote Similarity 0.6346 NPC476469
Remote Similarity 0.6341 NPC151140
Remote Similarity 0.6341 NPC174368
Remote Similarity 0.6341 NPC122768
Remote Similarity 0.6341 NPC61066
Remote Similarity 0.6341 NPC104195
Remote Similarity 0.6304 NPC128713
Remote Similarity 0.6296 NPC317680
Remote Similarity 0.6279 NPC328710
Remote Similarity 0.6279 NPC18224
Remote Similarity 0.625 NPC325452
Remote Similarity 0.625 NPC248763
Remote Similarity 0.6038 NPC293378
Remote Similarity 0.6 NPC319680
Remote Similarity 0.5909 NPC175342
Remote Similarity 0.5893 NPC19676
Remote Similarity 0.5893 NPC323401
Remote Similarity 0.5882 NPC242655
Remote Similarity 0.5882 NPC38891
Remote Similarity 0.5882 NPC55023
Remote Similarity 0.587 NPC134782
Remote Similarity 0.5862 NPC473936
Remote Similarity 0.5778 NPC7814
Remote Similarity 0.5778 NPC307027
Remote Similarity 0.5778 NPC127142
Remote Similarity 0.5769 NPC314679
Remote Similarity 0.566 NPC21844
Remote Similarity 0.5652 NPC317203
Remote Similarity 0.5652 NPC316685
Remote Similarity 0.5625 NPC268826
Remote Similarity 0.5614 NPC65985
Remote Similarity 0.561 NPC149209
Remote Similarity 0.561 NPC230726

Drug Structure

External Identifiers

TTD   DCL000820
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56603712
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  226.02
ALogP  -0.819
MLogP  1.24
XLogP  -1.56
HDA  7
HBD  4
Rotatable Bonds  11
TPSA  137.88
RO5 Violation  0