Drug Information

Drug ID:  NPD1357
Drug Name:  Stiripentol
Molecular Formula:  C14H18O3
Canonical SMILES:  OC(C(C)(C)C)/C=C/c1ccc2c(c1)OCO2
Standard InCHI:  "InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+"
Standard InCHIKey:  IBLNKMRFIPWSOY-FNORWQNLSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1357

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
Remote Similarity 0.6923 NPC11350
Remote Similarity 0.6923 NPC127326
Remote Similarity 0.6923 NPC287170
Remote Similarity 0.6923 NPC556276
Remote Similarity 0.6667 NPC499996
Remote Similarity 0.6222 NPC534786
Remote Similarity 0.619 NPC111225
Remote Similarity 0.619 NPC539314
Remote Similarity 0.58 NPC470707
Remote Similarity 0.58 NPC493392
Remote Similarity 0.5778 NPC126463
Remote Similarity 0.5778 NPC531140
Remote Similarity 0.5714 NPC217574
Remote Similarity 0.5714 NPC521210
Remote Similarity 0.5652 NPC212643
Remote Similarity 0.5652 NPC585862
Remote Similarity 0.5625 NPC292370
Remote Similarity 0.5625 NPC273416
Remote Similarity 0.5625 NPC532704
Remote Similarity 0.5625 NPC549402
Remote Similarity 0.56 NPC167096
Remote Similarity 0.56 NPC512957
Remote Similarity 0.56 NPC534307
Remote Similarity 0.56 NPC561926
Remote Similarity 0.56 NPC578231
Remote Similarity 0.56 NPC602935
Remote Similarity 0.56 NPC605721
Remote Similarity 0.5556 NPC516169
Remote Similarity 0.5385 NPC469808
Remote Similarity 0.5385 NPC577203
Remote Similarity 0.5357 NPC497160
Remote Similarity 0.5357 NPC526588
Remote Similarity 0.5294 NPC593170
Remote Similarity 0.52 NPC199209
Remote Similarity 0.52 NPC584348
Remote Similarity 0.5167 NPC553146
Remote Similarity 0.5111 NPC510067
Remote Similarity 0.5098 NPC554494
Remote Similarity 0.5094 NPC105821
Remote Similarity 0.5094 NPC300955
Remote Similarity 0.5094 NPC469977
Remote Similarity 0.5094 NPC563453
Remote Similarity 0.5094 NPC580163
Remote Similarity 0.5091 NPC304010
Remote Similarity 0.5091 NPC525028

Drug Structure

External Identifiers

TTD   DIB013227
DrugBank   DB09118
ChEMBL   CHEMBL1983350
IUPHAR/BPS   5469
PharmaGKB  
KEGG Drug  
PubChem CID   5311454
ChEBI  
CAS Number  49763-96-4

Drug Properties

Molecular Weight  234.13
ALogP  1.2106
MLogP  2.67
XLogP  3.157
HDA  1
HBD  1
Rotatable Bonds  7
TPSA  38.69
RO5 Violation  0