Drug ID:   | NPD8826 |
Drug Name:   | Allopurinol Sodium |
Molecular Formula:   | C5H4N4O.Na |
Canonical SMILES:   | [O-]c1ncnc2c1c[nH]n2.[Na+] |
Standard InCHI:   | InChI=1S/C5H4N4O.Na/c10-5-3-1-8-9-4(3)6-2-7-5;/h1-2H,(H2,6,7,8,9,10);/q;+1/p-1 |
Standard InCHIKey:   | PTJRZVJXXNYNLN-UHFFFAOYSA-M |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
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.
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 |
---|---|---|
High Similarity | 0.9431 | NPC321929 |
Intermediate Similarity | 0.7013 | NPC321393 |
Remote Similarity | 0.6905 | NPC163105 |
Remote Similarity | 0.6692 | NPC329046 |
Remote Similarity | 0.6667 | NPC75844 |
Remote Similarity | 0.6642 | NPC68938 |
Remote Similarity | 0.6412 | NPC27699 |
Remote Similarity | 0.6364 | NPC14330 |
Remote Similarity | 0.6319 | NPC287876 |
Remote Similarity | 0.6183 | NPC18335 |
Remote Similarity | 0.6122 | NPC57279 |
Remote Similarity | 0.6074 | NPC312187 |
Remote Similarity | 0.6074 | NPC4837 |
Remote Similarity | 0.5972 | NPC248007 |
Remote Similarity | 0.5968 | NPC326364 |
Remote Similarity | 0.5954 | NPC174114 |
Remote Similarity | 0.5954 | NPC87981 |
Remote Similarity | 0.5878 | NPC246193 |
Remote Similarity | 0.5764 | NPC139776 |
Remote Similarity | 0.5724 | NPC5707 |
Remote Similarity | 0.5704 | NPC189314 |
Remote Similarity | 0.5704 | NPC476564 |
Remote Similarity | 0.5649 | NPC476128 |
Remote Similarity | 0.5649 | NPC314646 |
Remote Similarity | 0.5613 | NPC62151 |
Molecular Weight   | 135.03 |
ALogP   | -1.2145 |
MLogP   | 1.46 |
XLogP   | -0.252 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 1 |
TPSA   | 77.52 |
RO5 Violation   | 0 |