Drug Information

Drug ID:  NPD718
Drug Name:  Barbexaclone
Molecular Formula:  C12H12N2O3.C10H21N
Canonical SMILES:  CCC1(c2ccccc2)C(=NC(=O)N=C1O)O.CNC(CC1CCCCC1)C
Standard InCHI:  InChI=1S/C12H12N2O3.C10H21N/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-9(11-2)8-10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H2,13,14,15,16,17);9-11H,3-8H2,1-2H3
Standard InCHIKey:  MJCBWPMBFCUHBP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD718

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 0.7907 NPC15231
Intermediate Similarity 0.7857 NPC167301
Intermediate Similarity 0.7619 NPC473035
Intermediate Similarity 0.7143 NPC203203
Remote Similarity 0.6667 NPC313882
Remote Similarity 0.65 NPC469970
Remote Similarity 0.6444 NPC326791
Remote Similarity 0.641 NPC8576
Remote Similarity 0.6364 NPC74599
Remote Similarity 0.6333 NPC53276
Remote Similarity 0.625 NPC270175
Remote Similarity 0.619 NPC320889
Remote Similarity 0.619 NPC271640
Remote Similarity 0.5957 NPC471440
Remote Similarity 0.5957 NPC471575
Remote Similarity 0.5952 NPC21157
Remote Similarity 0.5902 NPC472544
Remote Similarity 0.5854 NPC152949
Remote Similarity 0.5818 NPC243635
Remote Similarity 0.5818 NPC151004
Remote Similarity 0.5818 NPC228980
Remote Similarity 0.5745 NPC166030
Remote Similarity 0.5741 NPC110136
Remote Similarity 0.5714 NPC472828
Remote Similarity 0.5667 NPC21781
Remote Similarity 0.566 NPC193872
Remote Similarity 0.5652 NPC477002
Remote Similarity 0.5641 NPC27501
Remote Similarity 0.5641 NPC125872
Remote Similarity 0.5641 NPC83032
Remote Similarity 0.5641 NPC14312
Remote Similarity 0.56 NPC222078

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  155.17
ALogP  -0.7205
MLogP  2.45
XLogP  3.509
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  12.03
RO5 Violation  0