Drug Information

Drug ID:  NPD570
Drug Name:  Butalbital
Molecular Formula:  C11H16N2O3
Canonical SMILES:  C=CCC1(CC(C)C)C(=NC(=O)N=C1O)O
Standard InCHI:  InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
Standard InCHIKey:  UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD570

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
High Similarity 0.9474 NPC124849
High Similarity 0.9474 NPC21848
Remote Similarity 0.6282 NPC471597
Remote Similarity 0.6066 NPC180402
Remote Similarity 0.6066 NPC87359
Remote Similarity 0.6049 NPC224072
Remote Similarity 0.5938 NPC137327
Remote Similarity 0.5909 NPC242930
Remote Similarity 0.5882 NPC325734
Remote Similarity 0.5882 NPC210999
Remote Similarity 0.5667 NPC15162
Remote Similarity 0.5663 NPC39966
Remote Similarity 0.5652 NPC321030

Drug Structure

External Identifiers

TTD   DAP000668
DrugBank   DB00241
ChEMBL   CHEMBL454
IUPHAR/BPS   7138
PharmaGKB   PA448695
KEGG Drug  
PubChem CID   2481
ChEBI   102524
CAS Number  77-26-9

Drug Properties

Molecular Weight  224.12
ALogP  0.4923
MLogP  2.12
XLogP  2.703
HDA  5
HBD  2
Rotatable Bonds  8
TPSA  82.25
RO5 Violation  0