Drug Information| Drug ID: | NPD1145 |
| Drug Name: | XR-3054 |
| Molecular Formula: | C13H22O2 |
| Canonical SMILES: | CC(=C)[C@@H]1CC[C@]2(CC1)COC(O2)(C)C |
| Standard InCHI: | InChI=1S/C13H22O2/c1-10(2)11-5-7-13(8-6-11)9-14-12(3,4)15-13/h11H,1,5-9H2,2-4H3/t11-,13+ |
| Standard InCHIKey: | PUEZSVQWMHEGRF-BJHJDKERSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD1145Similarity 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 | DIB011094 |
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| CAS Number |
| Molecular Weight | 210.16 |
| ALogP | 1.4113 |
| MLogP | 2.67 |
| XLogP | 3.225 |
| HDA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| TPSA | 18.46 |
| RO5 Violation | 0 |