Drug Information

Drug ID:  NPD3102
Drug Name:  Saxagliptin Hydrate
Molecular Formula:  C18H25N3O2.H2O
Canonical SMILES:  N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C13CC4CC(C1)CC(C3)(C4)O)N)C2.O
Standard InCHI:  InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
Standard InCHIKey:  AFNTWHMDBNQQPX-NHKADLRUSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3102

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6281 NPC271115
Remote Similarity 0.6262 NPC135005
Remote Similarity 0.6228 NPC470592
Remote Similarity 0.6126 NPC174117
Remote Similarity 0.6055 NPC312637
Remote Similarity 0.6018 NPC292819
Remote Similarity 0.6 NPC124359
Remote Similarity 0.5984 NPC309731
Remote Similarity 0.5965 NPC220111
Remote Similarity 0.5917 NPC473994
Remote Similarity 0.59 NPC327272
Remote Similarity 0.5888 NPC34811
Remote Similarity 0.5872 NPC322966
Remote Similarity 0.584 NPC28542
Remote Similarity 0.5789 NPC134504
Remote Similarity 0.5789 NPC47076
Remote Similarity 0.578 NPC304454
Remote Similarity 0.578 NPC168017
Remote Similarity 0.5772 NPC124358
Remote Similarity 0.5676 NPC178632
Remote Similarity 0.5667 NPC241394
Remote Similarity 0.5659 NPC266910
Remote Similarity 0.5644 NPC266888
Remote Similarity 0.5644 NPC209156
Remote Similarity 0.5644 NPC161774
Remote Similarity 0.5644 NPC256312
Remote Similarity 0.5631 NPC25110
Remote Similarity 0.563 NPC97336
Remote Similarity 0.5625 NPC475340
Remote Similarity 0.562 NPC476756
Remote Similarity 0.562 NPC244982

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  315.19
ALogP  -2.0859
MLogP  2.89
XLogP  0.731
HDA  5
HBD  2
Rotatable Bonds  5
TPSA  90.35
RO5 Violation  0