Drug Information

Drug ID:  NPD323
Drug Name:  Butabarbital Sodium
Molecular Formula:  C10H16N2O3.Na
Canonical SMILES:  CCC(C1(CC)C(=NC(=O)N=C1O)[O-])C.[Na+]
Standard InCHI:  InChI=1S/C10H16N2O3.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1
Standard InCHIKey:  QORQZMBCPRBCAB-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD323

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 0.7895 NPC124849
Intermediate Similarity 0.7895 NPC21848
Remote Similarity 0.6792 NPC180402
Remote Similarity 0.6792 NPC87359
Remote Similarity 0.6607 NPC137327
Remote Similarity 0.6071 NPC21142
Remote Similarity 0.5862 NPC471131
Remote Similarity 0.5789 NPC80350

Drug Structure

External Identifiers

TTD  
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ChEMBL  
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PharmaGKB  
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PubChem CID  
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Drug Properties

Molecular Weight  211.11
ALogP  -1.9047
MLogP  2.01
XLogP  2.5
HDA  5
HBD  1
Rotatable Bonds  8
TPSA  85.08
RO5 Violation  0