Drug Information

Drug ID:  NPD835
Drug Name:  Secobarbital
Molecular Formula:  C12H18N2O3
Canonical SMILES:  CCCC(C1(CC=C)C(=NC(=O)N=C1O)O)C
Standard InCHI:  "InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)"
Standard InCHIKey:  KQPKPCNLIDLUMF-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD835

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
High Similarity 1.0 NPC21848
Remote Similarity 0.6944 NPC139510

Drug Structure

External Identifiers

TTD   DAP000674
DrugBank   DB00418
ChEMBL   CHEMBL447
IUPHAR/BPS   7615
PharmaGKB   PA164784035
KEGG Drug   D00430
PubChem CID   5193
ChEBI   9073
CAS Number  76-73-3

Drug Properties

Molecular Weight  238.13
ALogP  -0.2495
MLogP  2.23
XLogP  3.272
HDA  5
HBD  2
Rotatable Bonds  9
TPSA  82.25
RO5 Violation  0