Drug Information

Drug ID:  NPD9302
Drug Name:  Tiludronate Disodium
Molecular Formula:  C7H9ClO6P2S.2Na
Canonical SMILES:  Clc1ccc(cc1)SC(P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+]
Standard InCHI:  InChI=1S/C7H9ClO6P2S.2Na/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14;;/h1-4,7H,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2
Standard InCHIKey:  SKUHWSDHMJMHIW-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9302

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 0.8272 NPC67863
Intermediate Similarity 0.7586 NPC125549
Remote Similarity 0.6582 NPC119076
Remote Similarity 0.6582 NPC18259
Remote Similarity 0.6463 NPC22627
Remote Similarity 0.642 NPC134584
Remote Similarity 0.625 NPC469807
Remote Similarity 0.5682 NPC52330
Remote Similarity 0.5658 NPC11150
Remote Similarity 0.5647 NPC200624

Drug Structure

External Identifiers

TTD  
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ChEMBL  
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PubChem CID  
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Drug Properties

Molecular Weight  315.91
ALogP  -0.1071
MLogP  1.13
XLogP  -0.702
HDA  6
HBD  2
Rotatable Bonds  9
TPSA  165.64
RO5 Violation  0