Drug Information

Drug ID:  NPD9203
Drug Name:  Ethadione
Molecular Formula:  C7H11NO3
Canonical SMILES:  CCN1C(=O)OC(C1=O)(C)C
Standard InCHI:  InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3
Standard InCHIKey:  SIGSNYAYBSJATD-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9203

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
Remote Similarity 0.64 NPC234196
Remote Similarity 0.6029 NPC10716
Remote Similarity 0.5942 NPC212866
Remote Similarity 0.5942 NPC29598
Remote Similarity 0.5616 NPC263281
Remote Similarity 0.5616 NPC178919

Drug Structure

External Identifiers

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Drug Properties

Molecular Weight  157.07
ALogP  0.7393
MLogP  1.79
XLogP  0.414
HDA  4
HBD  0
Rotatable Bonds  4
TPSA  46.61
RO5 Violation  0