Drug Information

Drug ID:  NPD370
Drug Name:  Cilexetil
Molecular Formula:  C10H18O3
Canonical SMILES:  CC(OC(=O)OC1CCCCC1)C
Standard InCHI:  InChI=1S/C10H18O3/c1-8(2)12-10(11)13-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
Standard InCHIKey:  VTDCYOLLYVAJSY-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD370

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

Drug Properties

Molecular Weight  186.13
ALogP  -0.9785
MLogP  2.23
XLogP  3.123
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  35.53
RO5 Violation  0