Drug Information

Drug ID:  NPD634
Drug Name:  ONO-2506
Molecular Formula:  C11H22O2
Canonical SMILES:  CCCCCC[C@H](C(=O)O)CCC
Standard InCHI:  "InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1"
Standard InCHIKey:  YCYMCMYLORLIJX-SNVBAGLBSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD634

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7619 NPC209943
Intermediate Similarity 0.7619 NPC3531
Intermediate Similarity 0.7619 NPC611608
Intermediate Similarity 0.7083 NPC173651
Remote Similarity 0.6667 NPC325452
Remote Similarity 0.6667 NPC503229
Remote Similarity 0.6667 NPC604864
Remote Similarity 0.6552 NPC499790
Remote Similarity 0.6538 NPC72722
Remote Similarity 0.6538 NPC249885
Remote Similarity 0.6538 NPC603405
Remote Similarity 0.6071 NPC484598
Remote Similarity 0.6071 NPC53642
Remote Similarity 0.6071 NPC470325
Remote Similarity 0.6071 NPC570056
Remote Similarity 0.5714 NPC324504
Remote Similarity 0.5714 NPC482480
Remote Similarity 0.5714 NPC482481
Remote Similarity 0.5667 NPC510850
Remote Similarity 0.5667 NPC597575
Remote Similarity 0.5652 NPC227863
Remote Similarity 0.56 NPC252843
Remote Similarity 0.5312 NPC572699
Remote Similarity 0.5172 NPC472328
Remote Similarity 0.5172 NPC515806
Remote Similarity 0.5172 NPC559923
Remote Similarity 0.5161 NPC524557

Drug Structure

External Identifiers

TTD   DNC000660; DCL000905
DrugBank   DB05343
ChEMBL   CHEMBL3187683
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   208925
ChEBI  
CAS Number  185517-21-9

Drug Properties

Molecular Weight  186.16
ALogP  -1.2107
MLogP  2.45
XLogP  4.449
HDA  2
HBD  1
Rotatable Bonds  11
TPSA  37.3
RO5 Violation  0