Drug Information

Drug ID:  NPD607
Drug Name:  Thiopental
Molecular Formula:  C11H18N2O2S
Canonical SMILES:  CCCC(C1(CC)C(=NC(=S)N=C1O)O)C
Standard InCHI:  InChI=1S/C11H18N2O2S/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:  IUJDSEJGGMCXSG-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD607

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 0.7667 NPC21848
Intermediate Similarity 0.7667 NPC124849
Remote Similarity 0.6607 NPC180402
Remote Similarity 0.6607 NPC87359
Remote Similarity 0.6441 NPC137327
Remote Similarity 0.5667 NPC80350

Drug Structure

External Identifiers

TTD   DAP000661
DrugBank   DB00599
ChEMBL   CHEMBL441
IUPHAR/BPS   2579
PharmaGKB   PA451664
KEGG Drug  
PubChem CID   3000715
ChEBI   102166
CAS Number  76-75-5

Drug Properties

Molecular Weight  242.11
ALogP  -0.0722
MLogP  2.12
XLogP  2.614
HDA  4
HBD  2
Rotatable Bonds  9
TPSA  97.27
RO5 Violation  0