Drug Information

Drug ID:  NPD611
Drug Name:  Pentobarbital
Molecular Formula:  C11H18N2O3
Canonical SMILES:  CCCC(C1(CC)C(=NC(=O)N=C1O)O)C
Standard InCHI:  InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
Standard InCHIKey:  WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD611

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 0.8421 NPC21848
Intermediate Similarity 0.8421 NPC124849
Remote Similarity 0.6727 NPC180402
Remote Similarity 0.6727 NPC87359
Remote Similarity 0.6552 NPC137327
Remote Similarity 0.5833 NPC471131
Remote Similarity 0.5763 NPC21142
Remote Similarity 0.5763 NPC80350
Remote Similarity 0.5636 NPC241279

Drug Structure

External Identifiers

TTD   DAP000671
DrugBank   DB00312
ChEMBL   CHEMBL448
IUPHAR/BPS   5480
PharmaGKB   PA450859
KEGG Drug   D00499
PubChem CID   4737
ChEBI   7983
CAS Number  76-74-4

Drug Properties

Molecular Weight  226.13
ALogP  -0.9713
MLogP  2.12
XLogP  3.069
HDA  5
HBD  2
Rotatable Bonds  9
TPSA  82.25
RO5 Violation  0