Drug Information

Drug ID:  NPD8979
Drug Name:  Eflornithine Hydrochloride Hydrate
Molecular Formula:  C6H12F2N2O2.ClH.H2O
Canonical SMILES:  NCCCC(C(=O)O)(C(F)F)N.O.Cl
Standard InCHI:  "InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2"
Standard InCHIKey:  FJPAMFNRCFEGSD-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8979

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
High Similarity 1.0 NPC608248
Remote Similarity 0.5588 NPC52883
Remote Similarity 0.52 NPC605233

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  182.09
ALogP  -1.4415
MLogP  1.46
XLogP  -2.711
HDA  4
HBD  3
Rotatable Bonds  10
TPSA  89.34
RO5 Violation  0