Drug Information

Drug ID:  NPD325
Drug Name:  Butabarbital
Molecular Formula:  C10H16N2O3
Canonical SMILES:  CCC(C1(CC)C(=NC(=O)N=C1O)O)C
Standard InCHI:  InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
Standard InCHIKey:  ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD325

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 0.807 NPC124849
Intermediate Similarity 0.807 NPC21848
Remote Similarity 0.6981 NPC87359
Remote Similarity 0.6981 NPC180402
Remote Similarity 0.6786 NPC137327
Remote Similarity 0.6034 NPC471131
Remote Similarity 0.5965 NPC21142
Remote Similarity 0.5965 NPC80350
Remote Similarity 0.5714 NPC472578

Drug Structure

External Identifiers

TTD   DAP000667
DrugBank   DB00237
ChEMBL   CHEMBL449
IUPHAR/BPS   7137
PharmaGKB   PA164743463
KEGG Drug   D03180
PubChem CID   2479
ChEBI   3228
CAS Number  125-40-6

Drug Properties

Molecular Weight  212.12
ALogP  -1.2269
MLogP  2.01
XLogP  2.5
HDA  5
HBD  2
Rotatable Bonds  8
TPSA  82.25
RO5 Violation  0