Drug Information| Drug ID: | NPD238 |
| Drug Name: | |
| Molecular Formula: | C10H13FN2O4 |
| Canonical SMILES: | OCC1OC(CC1[18F])n1cc(C)c(nc1=O)O |
| Standard InCHI: | "InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/i11-1" |
| Standard InCHIKey: | UXCAQJAQSWSNPQ-KXMUYVCJSA-N |
| Max Developmental Stage: | Clinical (unspecified phase) |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD238Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6731 | NPC71339 |
| Remote Similarity | 0.6604 | NPC117529 |
| Remote Similarity | 0.614 | NPC171116 |
| Remote Similarity | 0.6034 | NPC478793 |
| Remote Similarity | 0.5926 | NPC163352 |
| Remote Similarity | 0.5926 | NPC210456 |
| Remote Similarity | 0.5323 | NPC327344 |
| TTD | DNCL002601 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 450772 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 244.09 |
| ALogP | -0.8307 |
| MLogP | 1.79 |
| XLogP | -0.255 |
| HDA | 6 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| TPSA | 82.36 |
| RO5 Violation | 0 |