Drug ID:   | NPD9461 |
Drug Name:   | |
Molecular Formula:   | C8H20NO4P |
Canonical SMILES:   | NCCCP(=O)(C(OCC)OCC)O |
Standard InCHI:   | InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11) |
Standard InCHIKey:   | QIIVUOWTHWIXFO-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 |
---|---|---|
Remote Similarity | 0.6364 | NPC292422 |
Remote Similarity | 0.6 | NPC315977 |
Remote Similarity | 0.5952 | NPC258912 |
Molecular Weight   | 225.11 |
ALogP   | -0.0198 |
MLogP   | 1.68 |
XLogP   | -0.523 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 12 |
TPSA   | 91.59 |
RO5 Violation   | 0 |