Drug Information

Drug ID:  NPD8961
Drug Name:  Sodium Gluconate
Molecular Formula:  C6H10O7.Na
Canonical SMILES:  O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O.[Na+]
Standard InCHI:  "InChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1/t1-,2-,3+,4-,6-;/m0./s1"
Standard InCHIKey:  MSXHSNHNTORCAW-GGLLEASOSA-M
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8961

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 NPC281767
High Similarity 1.0 NPC301743
Remote Similarity 0.5625 NPC282812
Remote Similarity 0.5625 NPC317651
Remote Similarity 0.5625 NPC326445
Remote Similarity 0.5625 NPC138603
Remote Similarity 0.5625 NPC258690
Remote Similarity 0.5625 NPC46747
Remote Similarity 0.5625 NPC178552
Remote Similarity 0.5625 NPC63859
Remote Similarity 0.5625 NPC107014
Remote Similarity 0.5625 NPC496095
Remote Similarity 0.5625 NPC498640

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  193.03
ALogP  -3.089
MLogP  1.35
XLogP  -2.45
HDA  7
HBD  4
Rotatable Bonds  6
TPSA  130.28
RO5 Violation  0