Drug Information

Drug ID:  NPD571
Drug Name:  Talbutal
Molecular Formula:  C11H16N2O3
Canonical SMILES:  CCC(C1(CC=C)C(=NC(=O)N=C1O)O)C
Standard InCHI:  "InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)"
Standard InCHIKey:  BJVVMKUXKQHWJK-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD571

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 0.8065 NPC21848
Intermediate Similarity 0.7353 NPC139510

Drug Structure

External Identifiers

TTD   DAP000670
DrugBank   DB00306
ChEMBL   CHEMBL1200802
IUPHAR/BPS  
PharmaGKB   PA164779051
KEGG Drug   D06887
PubChem CID   8275
ChEBI   134923
CAS Number  115-44-6

Drug Properties

Molecular Weight  224.12
ALogP  -0.5051
MLogP  2.12
XLogP  2.703
HDA  5
HBD  2
Rotatable Bonds  8
TPSA  82.25
RO5 Violation  0