Drug Information

Drug ID:  NPD8806
Drug Name:  Acamprosate
Molecular Formula:  C5H11NO4S
Canonical SMILES:  CC(=NCCCS(=O)(=O)O)O
Standard InCHI:  InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
Standard InCHIKey:  AFCGFAGUEYAMAO-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD8806

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 0.6512 NPC180872
Remote Similarity 0.6122 NPC248970
Remote Similarity 0.6122 NPC306238
Remote Similarity 0.6087 NPC145077
Remote Similarity 0.6047 NPC171713
Remote Similarity 0.6047 NPC292366
Remote Similarity 0.6047 NPC105023
Remote Similarity 0.6 NPC282097
Remote Similarity 0.5854 NPC300059
Remote Similarity 0.5778 NPC140734
Remote Similarity 0.561 NPC322658

Drug Structure

External Identifiers

TTD   DAP000857
DrugBank   DB00659
ChEMBL   CHEMBL1201293
IUPHAR/BPS   7106
PharmaGKB   PA10344
KEGG Drug   D02780
PubChem CID   71158
ChEBI   51041
CAS Number  77337-76-9

Drug Properties

Molecular Weight  181.04
ALogP  -1.1022
MLogP  1.35
XLogP  -0.626
HDA  5
HBD  2
Rotatable Bonds  7
TPSA  95.34
RO5 Violation  0