Drug Information

Drug ID:  NPD332
Drug Name:  Edetate Calcium Disodium
Molecular Formula:  C10H16N2O8.Ca.2Na
Canonical SMILES:  [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]
Standard InCHI:  InChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4
Standard InCHIKey:  SHWNNYZBHZIQQV-UHFFFAOYSA-J
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD332

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 0.7778 NPC59650
Remote Similarity 0.6829 NPC216443
Remote Similarity 0.619 NPC1591
Remote Similarity 0.6042 NPC195448
Remote Similarity 0.5952 NPC134570
Remote Similarity 0.5778 NPC274550
Remote Similarity 0.5682 NPC69179
Remote Similarity 0.5625 NPC198301

Drug Structure

External Identifiers

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Drug Properties

Molecular Weight  288.06
ALogP  -4.428
MLogP  1.46
XLogP  -4.48
HDA  10
HBD  0
Rotatable Bonds  15
TPSA  167
RO5 Violation  1