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:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD607

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 0.8 NPC21848
Remote Similarity 0.5405 NPC139510

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