Drug Information

Drug ID:  NPD8200
Drug Name:  Sodium Propionate
Molecular Formula:  C3H6O2.Na
Canonical SMILES:  [O-]C(=O)CC.[Na+]
Standard InCHI:  "InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1"
Standard InCHIKey:  JXKPEJDQGNYQSM-UHFFFAOYSA-M
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8200

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 NPC238637
Remote Similarity 0.6364 NPC284970
Remote Similarity 0.6154 NPC320914
Remote Similarity 0.6154 NPC260610
Remote Similarity 0.6154 NPC149193
Remote Similarity 0.6 NPC68874
Remote Similarity 0.6 NPC327795
Remote Similarity 0.5833 NPC169697
Remote Similarity 0.5833 NPC89025
Remote Similarity 0.5833 NPC213481
Remote Similarity 0.5833 NPC313620
Remote Similarity 0.5714 NPC320982
Remote Similarity 0.5385 NPC320218
Remote Similarity 0.5385 NPC317121
Remote Similarity 0.5385 NPC152099
Remote Similarity 0.5333 NPC319195
Remote Similarity 0.5333 NPC327658
Remote Similarity 0.5333 NPC318915
Remote Similarity 0.5333 NPC281669

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  73.03
ALogP  -0.8315
MLogP  1.57
XLogP  -0.308
HDA  2
HBD  0
Rotatable Bonds  3
TPSA  40.13
RO5 Violation  0