Drug Information

Drug ID:  NPD55
Drug Name:  Magnesium Lactate
Molecular Formula:  2C3H6O3.Mg
Canonical SMILES:  [O-]C(=O)C(O)C.[O-]C(=O)C(O)C.[Mg+2]
Standard InCHI:  "InChI=1S/2C3H6O3.Mg/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2"
Standard InCHIKey:  OVGXLJDWSLQDRT-UHFFFAOYSA-L
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD55

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 NPC320218
High Similarity 1.0 NPC317121
High Similarity 1.0 NPC152099
Remote Similarity 0.6667 NPC329534
Remote Similarity 0.6667 NPC316493
Remote Similarity 0.6667 NPC317436
Remote Similarity 0.6429 NPC163497
Remote Similarity 0.6429 NPC100749
Remote Similarity 0.625 NPC325303
Remote Similarity 0.6154 NPC165123
Remote Similarity 0.6 NPC326760
Remote Similarity 0.5882 NPC328411
Remote Similarity 0.5625 NPC319195
Remote Similarity 0.5625 NPC318915
Remote Similarity 0.5625 NPC324242
Remote Similarity 0.5556 NPC318059
Remote Similarity 0.5556 NPC317412
Remote Similarity 0.5385 NPC284970
Remote Similarity 0.5385 NPC238637
Remote Similarity 0.5333 NPC307739
Remote Similarity 0.5333 NPC76217
Remote Similarity 0.5333 NPC178595
Remote Similarity 0.5333 NPC607709
Remote Similarity 0.5333 NPC609616
Remote Similarity 0.5333 NPC611841
Remote Similarity 0.5294 NPC231722
Remote Similarity 0.5294 NPC192400
Remote Similarity 0.5294 NPC20286
Remote Similarity 0.5294 NPC317396
Remote Similarity 0.5294 NPC19045
Remote Similarity 0.5294 NPC22339
Remote Similarity 0.5263 NPC327926

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  89.02
ALogP  -1.4837
MLogP  1.46
XLogP  -1.072
HDA  3
HBD  1
Rotatable Bonds  4
TPSA  60.36
RO5 Violation  0