Drug Information

Drug ID:  NPD9678
Drug Name:  Dexpanthenol
Molecular Formula:  C9H19NO4
Canonical SMILES:  OCCCN=C([C@@H](C(CO)(C)C)O)O
Standard InCHI:  InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
Standard InCHIKey:  SNPLKNRPJHDVJA-ZETCQYMHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9678

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
High Similarity 1.0 NPC326283
High Similarity 1.0 NPC321394
High Similarity 0.8679 NPC328447
Remote Similarity 0.6885 NPC145627
Remote Similarity 0.6875 NPC195165
Remote Similarity 0.6727 NPC224624
Remote Similarity 0.6567 NPC477200
Remote Similarity 0.6406 NPC41429
Remote Similarity 0.6207 NPC137327
Remote Similarity 0.6061 NPC474402
Remote Similarity 0.5968 NPC472578
Remote Similarity 0.5942 NPC476285
Remote Similarity 0.5942 NPC476291
Remote Similarity 0.5893 NPC81384
Remote Similarity 0.5893 NPC319709
Remote Similarity 0.5893 NPC289484
Remote Similarity 0.5873 NPC473599
Remote Similarity 0.5833 NPC270041
Remote Similarity 0.5797 NPC193280
Remote Similarity 0.5797 NPC314273
Remote Similarity 0.5753 NPC217095
Remote Similarity 0.5753 NPC264417
Remote Similarity 0.569 NPC80350
Remote Similarity 0.5652 NPC301586
Remote Similarity 0.5652 NPC33415
Remote Similarity 0.5616 NPC472595

Drug Structure

External Identifiers

TTD   DIB014999
DrugBank   DB09357
ChEMBL   CHEMBL1200979
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D00193
PubChem CID  
ChEBI   27373
CAS Number  81-13-0

Drug Properties

Molecular Weight  205.13
ALogP  -1.1828
MLogP  1.9
XLogP  -0.816
HDA  5
HBD  4
Rotatable Bonds  12
TPSA  93.28
RO5 Violation  0