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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6154 NPC317712
Remote Similarity 0.6 NPC602346
Remote Similarity 0.5556 NPC325454

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