Drug Information

Drug ID:  NPD8545
Drug Name:  Fosfocreatine
Molecular Formula:  C4H10N3O5P
Canonical SMILES:  OC(=O)CN(C(=N)NP(=O)(O)O)C
Standard InCHI:  InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
Standard InCHIKey:  DRBBFCLWYRJSJZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8545

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 0.8571 NPC195448
Intermediate Similarity 0.7451 NPC40511
Remote Similarity 0.6 NPC27836
Remote Similarity 0.5962 NPC216443
Remote Similarity 0.5918 NPC59650
Remote Similarity 0.5909 NPC322206
Remote Similarity 0.5902 NPC245768
Remote Similarity 0.5882 NPC134570
Remote Similarity 0.5714 NPC10915
Remote Similarity 0.566 NPC69179
Remote Similarity 0.5614 NPC198301

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  211.04
ALogP  -1.2373
MLogP  0.91
XLogP  -1.523
HDA  8
HBD  5
Rotatable Bonds  9
TPSA  143.76
RO5 Violation  0