Drug Information| Drug ID: | NPD9634 |
| Drug Name: | |
| Molecular Formula: | C9H14NO5P |
| Canonical SMILES: | CNCCc1ccc(c(c1)O)OP(=O)(O)O |
| Standard InCHI: | InChI=1S/C9H14NO5P/c1-10-5-4-7-2-3-9(8(11)6-7)15-16(12,13)14/h2-3,6,10-11H,4-5H2,1H3,(H2,12,13,14) |
| Standard InCHIKey: | WHEGQKBWPSOMHG-UHFFFAOYSA-N |
| Max Developmental Stage: | Clinical (unspecified phase) |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9634Similarity 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.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| TTD | DIB001247 |
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| CAS Number |
| Molecular Weight | 247.06 |
| ALogP | -0.9073 |
| MLogP | 1.68 |
| XLogP | -0.698 |
| HDA | 4 |
| HBD | 4 |
| Rotatable Bonds | 9 |
| TPSA | 108.83 |
| RO5 Violation | 0 |