Drug Information

Drug ID:  NPD9104
Drug Name:  Clomethiazole
Molecular Formula:  C6H8ClNS
Canonical SMILES:  Cc1ncsc1CCCl
Standard InCHI:  InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
Standard InCHIKey:  PCLITLDOTJTVDJ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9104

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
Intermediate Similarity 0.7921 NPC162460
Remote Similarity 0.6667 NPC148983
Remote Similarity 0.6107 NPC189436
Remote Similarity 0.6107 NPC150950
Remote Similarity 0.6107 NPC125076
Remote Similarity 0.6 NPC287895
Remote Similarity 0.5882 NPC329165
Remote Similarity 0.5839 NPC320833
Remote Similarity 0.5839 NPC317197
Remote Similarity 0.5673 NPC261708

Drug Structure

External Identifiers

TTD   DNC000451
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10783
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  161.01
ALogP  1.498
MLogP  1.79
XLogP  2.032
HDA  1
HBD  0
Rotatable Bonds  4
TPSA  41.13
RO5 Violation  0