Drug Information

Drug ID:  NPD9030
Drug Name:  Glucosamine Hydrochloride
Molecular Formula:  C6H13NO5.ClH
Canonical SMILES:  OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)N.Cl
Standard InCHI:  "InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6+;/m1./s1"
Standard InCHIKey:  QKPLRMLTKYXDST-WQIPCXMXSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9030

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 NPC600025
High Similarity 0.9615 NPC293981
High Similarity 0.9615 NPC324750
High Similarity 0.9615 NPC125353
High Similarity 0.9615 NPC310601
High Similarity 0.9615 NPC291650
High Similarity 0.9615 NPC501164
High Similarity 0.9615 NPC606475
High Similarity 0.9615 NPC593955
High Similarity 0.9615 NPC600826
High Similarity 0.9615 NPC611225
Remote Similarity 0.6129 NPC247836
Remote Similarity 0.6129 NPC304357
Remote Similarity 0.5938 NPC584825
Remote Similarity 0.5556 NPC554783

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  179.08
ALogP  -2.803
MLogP  1.46
XLogP  -1.764
HDA  6
HBD  5
Rotatable Bonds  6
TPSA  116.17
RO5 Violation  0