Drug Information

Drug ID:  NPD9002
Drug Name:  D-glucose
Molecular Formula:  C6H12O6
Canonical SMILES:  OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
Standard InCHI:  "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1"
Standard InCHIKey:  GZCGUPFRVQAUEE-SLPGGIOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9002

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 NPC273659
High Similarity 1.0 NPC133961
High Similarity 1.0 NPC1050
High Similarity 1.0 NPC275932
High Similarity 1.0 NPC536487
High Similarity 1.0 NPC542055
High Similarity 1.0 NPC606151
High Similarity 0.9444 NPC536582
Intermediate Similarity 0.8333 NPC41862
Intermediate Similarity 0.8333 NPC310838
Intermediate Similarity 0.8333 NPC270088
Intermediate Similarity 0.8333 NPC67118
Intermediate Similarity 0.8333 NPC200137
Intermediate Similarity 0.8333 NPC59539
Intermediate Similarity 0.8333 NPC508179
Intermediate Similarity 0.8333 NPC547698
Intermediate Similarity 0.8333 NPC606052
Intermediate Similarity 0.7083 NPC490425
Remote Similarity 0.6667 NPC283295
Remote Similarity 0.6087 NPC321878
Remote Similarity 0.6087 NPC594307
Remote Similarity 0.6 NPC146713
Remote Similarity 0.6 NPC239320
Remote Similarity 0.6 NPC288553
Remote Similarity 0.6 NPC113203
Remote Similarity 0.6 NPC282844
Remote Similarity 0.6 NPC287707
Remote Similarity 0.6 NPC533753
Remote Similarity 0.6 NPC582865
Remote Similarity 0.6 NPC583221
Remote Similarity 0.5882 NPC293908
Remote Similarity 0.5882 NPC192065
Remote Similarity 0.5882 NPC66052
Remote Similarity 0.5882 NPC252553
Remote Similarity 0.5882 NPC251656
Remote Similarity 0.5882 NPC146631
Remote Similarity 0.5882 NPC86412
Remote Similarity 0.5882 NPC92507
Remote Similarity 0.5882 NPC220724
Remote Similarity 0.5882 NPC608455
Remote Similarity 0.5882 NPC609530
Remote Similarity 0.5556 NPC316781
Remote Similarity 0.5556 NPC261351
Remote Similarity 0.5556 NPC248933
Remote Similarity 0.5556 NPC31981
Remote Similarity 0.5556 NPC557214
Remote Similarity 0.5556 NPC584813
Remote Similarity 0.5556 NPC610241

Drug Structure

External Identifiers

TTD  
DrugBank   DB01914
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI   42758
CAS Number  50-99-7

Drug Properties

Molecular Weight  180.06
ALogP  -2.7906
MLogP  1.46
XLogP  -3.325
HDA  6
HBD  5
Rotatable Bonds  10
TPSA  118.22
RO5 Violation  0