Drug Information| Drug ID: | NPD1139 |
| Drug Name: | |
| Molecular Formula: | C13H21O5P |
| Canonical SMILES: | CC(c1cccc(c1OCOP(=O)([O-])[O-])C(C)C)C |
| Standard InCHI: | InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)/p-2 |
| Standard InCHIKey: | QVNNONOFASOXQV-UHFFFAOYSA-L |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD1139Similarity 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 | DNAP001689 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 3038497 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 286.10 |
| ALogP | -0.7545 |
| MLogP | 2.23 |
| XLogP | 3.14 |
| HDA | 4 |
| HBD | 0 |
| Rotatable Bonds | 12 |
| TPSA | 91.46 |
| RO5 Violation | 0 |