Drug Information

Drug ID:  NPD9032
Drug Name:  Glucosamine
Molecular Formula:  C6H13NO5
Canonical SMILES:  OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)N
Standard InCHI:  "InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1"
Standard InCHIKey:  MSWZFWKMSRAUBD-IVMDWMLBSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9032

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 NPC293981
High Similarity 1.0 NPC324750
High Similarity 1.0 NPC125353
High Similarity 1.0 NPC310601
High Similarity 1.0 NPC291650
High Similarity 1.0 NPC501164
High Similarity 1.0 NPC606475
High Similarity 1.0 NPC593955
High Similarity 1.0 NPC600826
High Similarity 1.0 NPC611225
High Similarity 0.9615 NPC600025
Remote Similarity 0.6333 NPC247836
Remote Similarity 0.6333 NPC304357
Remote Similarity 0.6129 NPC584825
Remote Similarity 0.5714 NPC554783
Remote Similarity 0.5161 NPC73906
Remote Similarity 0.5161 NPC285364
Remote Similarity 0.5161 NPC255377
Remote Similarity 0.5161 NPC7498
Remote Similarity 0.5161 NPC92246
Remote Similarity 0.5161 NPC165846
Remote Similarity 0.5161 NPC176017
Remote Similarity 0.5161 NPC295644
Remote Similarity 0.5161 NPC157915
Remote Similarity 0.5161 NPC21209
Remote Similarity 0.5161 NPC135131
Remote Similarity 0.5161 NPC69445
Remote Similarity 0.5161 NPC226320
Remote Similarity 0.5161 NPC308604
Remote Similarity 0.5161 NPC327193
Remote Similarity 0.5161 NPC144213
Remote Similarity 0.5161 NPC289758
Remote Similarity 0.5161 NPC296651
Remote Similarity 0.5161 NPC522986
Remote Similarity 0.5161 NPC605355
Remote Similarity 0.5161 NPC566632
Remote Similarity 0.5161 NPC573712
Remote Similarity 0.5161 NPC604112
Remote Similarity 0.5161 NPC608016
Remote Similarity 0.5161 NPC608030
Remote Similarity 0.5161 NPC608566
Remote Similarity 0.5161 NPC609609
Remote Similarity 0.5161 NPC611649

Drug Structure

External Identifiers

TTD   DAP001097
DrugBank   DB01296
ChEMBL   CHEMBL493287
IUPHAR/BPS  
PharmaGKB   PA164747613
KEGG Drug  
PubChem CID   0
ChEBI   47977
CAS Number  3416-24-8

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