Drug ID:   | NPD106 |
Drug Name:   | Aluminium Acetoacetate |
Molecular Formula:   | 3C4H6O3.Al |
Canonical SMILES:   | [O-]C(=O)CC(=O)C.[O-]C(=O)CC(=O)C.[O-]C(=O)CC(=O)C.[Al+3] |
Standard InCHI:   | InChI=1S/3C4H6O3.Al/c3*1-3(5)2-4(6)7;/h3*2H2,1H3,(H,6,7);/q;;;+3/p-3 |
Standard InCHIKey:   | DEVXQDKRGJCZMV-UHFFFAOYSA-K |
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 | 0.8929 | NPC302611 |
High Similarity | 0.8929 | NPC320981 |
Intermediate Similarity | 0.7333 | NPC292641 |
Intermediate Similarity | 0.7333 | NPC248139 |
Intermediate Similarity | 0.7188 | NPC217218 |
Intermediate Similarity | 0.7143 | NPC28246 |
Intermediate Similarity | 0.7059 | NPC1037 |
Intermediate Similarity | 0.7037 | NPC185768 |
Intermediate Similarity | 0.7 | NPC55956 |
Remote Similarity | 0.6897 | NPC149209 |
Remote Similarity | 0.68 | NPC171188 |
Remote Similarity | 0.6765 | NPC168052 |
Remote Similarity | 0.6765 | NPC191084 |
Remote Similarity | 0.6765 | NPC250870 |
Remote Similarity | 0.6667 | NPC143211 |
Remote Similarity | 0.6667 | NPC222945 |
Remote Similarity | 0.6562 | NPC241404 |
Remote Similarity | 0.6562 | NPC265882 |
Remote Similarity | 0.6471 | NPC127142 |
Remote Similarity | 0.6471 | NPC307027 |
Remote Similarity | 0.6471 | NPC7814 |
Remote Similarity | 0.6429 | NPC203105 |
Remote Similarity | 0.6429 | NPC33928 |
Remote Similarity | 0.6429 | NPC8187 |
Remote Similarity | 0.6389 | NPC317945 |
Remote Similarity | 0.6364 | NPC228727 |
Remote Similarity | 0.6364 | NPC328569 |
Remote Similarity | 0.6333 | NPC166804 |
Remote Similarity | 0.6333 | NPC3343 |
Remote Similarity | 0.6333 | NPC286233 |
Remote Similarity | 0.6296 | NPC141986 |
Remote Similarity | 0.625 | NPC180423 |
Remote Similarity | 0.625 | NPC174368 |
Remote Similarity | 0.625 | NPC151140 |
Remote Similarity | 0.625 | NPC104195 |
Remote Similarity | 0.625 | NPC61066 |
Remote Similarity | 0.625 | NPC122768 |
Remote Similarity | 0.6207 | NPC30338 |
Remote Similarity | 0.6176 | NPC94196 |
Remote Similarity | 0.6154 | NPC211453 |
Remote Similarity | 0.6129 | NPC283626 |
Remote Similarity | 0.6071 | NPC32603 |
Remote Similarity | 0.6071 | NPC181153 |
Remote Similarity | 0.6061 | NPC5934 |
Remote Similarity | 0.6061 | NPC21374 |
Remote Similarity | 0.6 | NPC3693 |
Remote Similarity | 0.6 | NPC41485 |
Remote Similarity | 0.6 | NPC32280 |
Remote Similarity | 0.5946 | NPC109026 |
Remote Similarity | 0.5938 | NPC234005 |
Remote Similarity | 0.5938 | NPC236709 |
Remote Similarity | 0.5926 | NPC147212 |
Remote Similarity | 0.5926 | NPC37493 |
Remote Similarity | 0.5882 | NPC12904 |
Remote Similarity | 0.5882 | NPC280532 |
Remote Similarity | 0.5806 | NPC127134 |
Remote Similarity | 0.5806 | NPC230726 |
Remote Similarity | 0.5806 | NPC314668 |
Remote Similarity | 0.5806 | NPC211250 |
Remote Similarity | 0.5806 | NPC79591 |
Remote Similarity | 0.5789 | NPC38930 |
Remote Similarity | 0.5714 | NPC260610 |
Remote Similarity | 0.5714 | NPC108238 |
Remote Similarity | 0.5714 | NPC168714 |
Remote Similarity | 0.5714 | NPC175342 |
Remote Similarity | 0.5714 | NPC35371 |
Remote Similarity | 0.5714 | NPC286695 |
Remote Similarity | 0.5714 | NPC41007 |
Remote Similarity | 0.5714 | NPC178643 |
Remote Similarity | 0.5676 | NPC321699 |
Remote Similarity | 0.5676 | NPC5505 |
Remote Similarity | 0.5667 | NPC110107 |
Remote Similarity | 0.5641 | NPC329545 |
Remote Similarity | 0.5625 | NPC248233 |
Remote Similarity | 0.561 | NPC289686 |
Remote Similarity | 0.561 | NPC310220 |
Remote Similarity | 0.56 | NPC200333 |
Molecular Weight   | 101.02 |
ALogP   | -1.1367 |
MLogP   | 1.57 |
XLogP   | -0.515 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 4 |
TPSA   | 57.2 |
RO5 Violation   | 0 |