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

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7222 NPC40965
Intermediate Similarity 0.7027 NPC147054
Intermediate Similarity 0.7027 NPC322892
Remote Similarity 0.6857 NPC159398
Remote Similarity 0.6842 NPC154396
Remote Similarity 0.6842 NPC286498
Remote Similarity 0.6667 NPC196442
Remote Similarity 0.6667 NPC223374
Remote Similarity 0.6667 NPC86545
Remote Similarity 0.6667 NPC301398
Remote Similarity 0.6667 NPC155872
Remote Similarity 0.65 NPC80396
Remote Similarity 0.65 NPC154642
Remote Similarity 0.65 NPC80641
Remote Similarity 0.6364 NPC2419
Remote Similarity 0.6341 NPC14608
Remote Similarity 0.6341 NPC128996
Remote Similarity 0.6316 NPC12904
Remote Similarity 0.619 NPC316546
Remote Similarity 0.617 NPC326957
Remote Similarity 0.6154 NPC286695
Remote Similarity 0.6111 NPC248233
Remote Similarity 0.6087 NPC287231
Remote Similarity 0.6087 NPC47363
Remote Similarity 0.6047 NPC80234
Remote Similarity 0.6047 NPC94368
Remote Similarity 0.6047 NPC81263
Remote Similarity 0.6 NPC57499
Remote Similarity 0.6 NPC291724
Remote Similarity 0.6 NPC124963
Remote Similarity 0.6 NPC23134
Remote Similarity 0.6 NPC35155
Remote Similarity 0.6 NPC233726
Remote Similarity 0.6 NPC139569
Remote Similarity 0.6 NPC274261
Remote Similarity 0.5957 NPC52700
Remote Similarity 0.5957 NPC145045
Remote Similarity 0.5957 NPC63182
Remote Similarity 0.5957 NPC105329
Remote Similarity 0.5946 NPC325345
Remote Similarity 0.5918 NPC82512
Remote Similarity 0.5909 NPC40597
Remote Similarity 0.5909 NPC250028
Remote Similarity 0.5909 NPC149299
Remote Similarity 0.5909 NPC256163
Remote Similarity 0.5897 NPC122962
Remote Similarity 0.5882 NPC30787
Remote Similarity 0.5833 NPC127134
Remote Similarity 0.5818 NPC320032
Remote Similarity 0.5814 NPC201622
Remote Similarity 0.5814 NPC22903
Remote Similarity 0.5814 NPC305660
Remote Similarity 0.5814 NPC54980
Remote Similarity 0.5789 NPC110884
Remote Similarity 0.5778 NPC53541
Remote Similarity 0.575 NPC319034
Remote Similarity 0.575 NPC1748
Remote Similarity 0.575 NPC72324
Remote Similarity 0.575 NPC193062
Remote Similarity 0.575 NPC66124
Remote Similarity 0.5745 NPC273545
Remote Similarity 0.5714 NPC321699
Remote Similarity 0.5714 NPC474914
Remote Similarity 0.5714 NPC106872
Remote Similarity 0.5714 NPC8368
Remote Similarity 0.5714 NPC474392
Remote Similarity 0.5686 NPC326533
Remote Similarity 0.5682 NPC31551
Remote Similarity 0.5682 NPC219536
Remote Similarity 0.5682 NPC223249
Remote Similarity 0.566 NPC303727
Remote Similarity 0.5652 NPC203531
Remote Similarity 0.5652 NPC325102
Remote Similarity 0.5652 NPC176500
Remote Similarity 0.5652 NPC236579
Remote Similarity 0.56 NPC157193
Remote Similarity 0.56 NPC42503
Remote Similarity 0.56 NPC282143
Remote Similarity 0.56 NPC299781

Drug Structure

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