Drug ID:   | NPD8974 |
Drug Name:   | |
Molecular Formula:   | C6H11O7P |
Canonical SMILES:   | OC(=O)CCC(C(=O)O)CP(=O)(O)O |
Standard InCHI:   | InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13) |
Standard InCHIKey:   | ISEYJGQFXSTPMQ-UHFFFAOYSA-N |
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 | 0.8095 | NPC325454 |
Intermediate Similarity | 0.7333 | NPC240109 |
Intermediate Similarity | 0.7317 | NPC125575 |
Remote Similarity | 0.6792 | NPC317680 |
Remote Similarity | 0.6667 | NPC206924 |
Remote Similarity | 0.6667 | NPC252843 |
Remote Similarity | 0.6667 | NPC310220 |
Remote Similarity | 0.6522 | NPC38930 |
Remote Similarity | 0.6383 | NPC3531 |
Remote Similarity | 0.6279 | NPC280532 |
Remote Similarity | 0.6226 | NPC476469 |
Remote Similarity | 0.619 | NPC151140 |
Remote Similarity | 0.619 | NPC104195 |
Remote Similarity | 0.619 | NPC61066 |
Remote Similarity | 0.619 | NPC122768 |
Remote Similarity | 0.619 | NPC174368 |
Remote Similarity | 0.617 | NPC128713 |
Remote Similarity | 0.6136 | NPC328710 |
Remote Similarity | 0.6136 | NPC18224 |
Remote Similarity | 0.6122 | NPC248763 |
Remote Similarity | 0.6122 | NPC325452 |
Remote Similarity | 0.5926 | NPC293378 |
Remote Similarity | 0.5882 | NPC319680 |
Remote Similarity | 0.5789 | NPC323401 |
Remote Similarity | 0.5789 | NPC19676 |
Remote Similarity | 0.5778 | NPC175342 |
Remote Similarity | 0.5769 | NPC242655 |
Remote Similarity | 0.5769 | NPC38891 |
Remote Similarity | 0.5769 | NPC55023 |
Remote Similarity | 0.5763 | NPC473936 |
Remote Similarity | 0.5745 | NPC134782 |
Remote Similarity | 0.566 | NPC314679 |
Remote Similarity | 0.5652 | NPC307027 |
Remote Similarity | 0.5652 | NPC127142 |
Remote Similarity | 0.5652 | NPC7814 |
Molecular Weight   | 226.02 |
ALogP   | -1.5945 |
MLogP   | 1.24 |
XLogP   | -2.009 |
HDA   | 7 |
HBD   | 4 |
Rotatable Bonds   | 10 |
TPSA   | 141.94 |
RO5 Violation   | 0 |