Drug Information

Drug ID:  NPD5383
Drug Name:  Docosanol
Molecular Formula:  C22H46O
Canonical SMILES:  CCCCCCCCCCCCCCCCCCCCCCO
Standard InCHI:  InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
Standard InCHIKey:  NOPFSRXAKWQILS-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5383

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

Drug Structure

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External Identifiers

TTD   DAP001249
DrugBank   DB00632
ChEMBL   CHEMBL1200453
IUPHAR/BPS  
PharmaGKB   PA164749211
KEGG Drug  
PubChem CID   12620
ChEBI   31000
CAS Number  661-19-8

Drug Properties

Molecular Weight  326.35
ALogP  -6.1574
MLogP  3.77
XLogP  11.093
HDA  1
HBD  1
Rotatable Bonds  22
TPSA  20.23
RO5 Violation  2