Drug ID:   | NPD8191 |
Drug Name:   | |
Molecular Formula:   | C3H4O4 |
Canonical SMILES:   | [O-]C(=O)CC(=O)[O-] |
Standard InCHI:   | InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 |
Standard InCHIKey:   | OFOBLEOULBTSOW-UHFFFAOYSA-L |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
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 |
---|---|---|
Intermediate Similarity | 0.8333 | NPC3343 |
Intermediate Similarity | 0.7692 | NPC55956 |
Intermediate Similarity | 0.7143 | NPC241404 |
Intermediate Similarity | 0.7143 | NPC265882 |
Remote Similarity | 0.6897 | NPC328569 |
Remote Similarity | 0.6061 | NPC159089 |
Remote Similarity | 0.6 | NPC302611 |
Remote Similarity | 0.6 | NPC181153 |
Remote Similarity | 0.6 | NPC320981 |
Remote Similarity | 0.5769 | NPC8187 |
Remote Similarity | 0.5769 | NPC203105 |
Molecular Weight   | 102.00 |
ALogP   | -1.8004 |
MLogP   | 1.35 |
XLogP   | -1.261 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 4 |
TPSA   | 80.26 |
RO5 Violation   | 0 |