Drug Information

Drug ID:  NPD5057
Drug Name:  Zuclopenthixol
Molecular Formula:  C22H25ClN2OS
Canonical SMILES:  OCCN1CCN(CC1)CC/C=C/1c2ccccc2Sc2c1cc(Cl)cc2
Standard InCHI:  InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5+
Standard InCHIKey:  WFPIAZLQTJBIFN-BLLMUTORSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5057

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 0.6194 NPC321617
Remote Similarity 0.6187 NPC302169
Remote Similarity 0.6154 NPC474559
Remote Similarity 0.5973 NPC313352
Remote Similarity 0.597 NPC65855
Remote Similarity 0.597 NPC292758
Remote Similarity 0.5966 NPC125549
Remote Similarity 0.5811 NPC473417
Remote Similarity 0.5789 NPC473418
Remote Similarity 0.5752 NPC316906
Remote Similarity 0.5714 NPC470926
Remote Similarity 0.5694 NPC314192
Remote Similarity 0.5691 NPC148231
Remote Similarity 0.5639 NPC471310
Remote Similarity 0.5625 NPC317564
Remote Similarity 0.5606 NPC316797

Drug Structure

External Identifiers

TTD   DAP000845
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5372683
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  400.14
ALogP  0.9664
MLogP  3.33
XLogP  3.89
HDA  3
HBD  1
Rotatable Bonds  7
TPSA  52.01
RO5 Violation  0