Drug Information

Drug ID:  NPD606
Drug Name:  Thiopental Sodium
Molecular Formula:  C11H18N2O2S.Na
Canonical SMILES:  CCCC(C1(CC)C(=NC(=S)N=C1O)[O-])C.[Na+]
Standard InCHI:  InChI=1S/C11H18N2O2S.Na/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);/q;+1/p-1
Standard InCHIKey:  AWLILQARPMWUHA-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD606

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  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  241.10
ALogP  -0.75
MLogP  2.12
XLogP  2.614
HDA  4
HBD  1
Rotatable Bonds  9
TPSA  100.1
RO5 Violation  0