Drug Information

Drug ID:  NPD225
Drug Name:  Sodium Phenylbutyrate
Molecular Formula:  C10H12O2.Na
Canonical SMILES:  [O-]C(=O)CCCc1ccccc1.[Na+]
Standard InCHI:  "InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1"
Standard InCHIKey:  VPZRWNZGLKXFOE-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD225

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 0.6061 NPC576312
Remote Similarity 0.6061 NPC599840
Remote Similarity 0.5806 NPC127341

Drug Structure

External Identifiers

TTD  
DrugBank   DB06819
ChEMBL   CHEMBL1469
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D05868
PubChem CID   0
ChEBI   41500
CAS Number  1821-12-1

Drug Properties

Molecular Weight  163.08
ALogP  -1.1084
MLogP  2.34
XLogP  3.737
HDA  2
HBD  0
Rotatable Bonds  5
TPSA  40.13
RO5 Violation  0