Drug Information| Drug ID: | NPD281 |
| Drug Name: | Proxyphylline |
| Molecular Formula: | C10H14N4O3 |
| Canonical SMILES: | CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O |
| Standard InCHI: | "InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3" |
| Standard InCHIKey: | KYHQZNGJUGFTGR-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD281Similarity 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 |
|---|---|---|
| Intermediate Similarity | 0.8182 | NPC500381 |
| Intermediate Similarity | 0.8182 | NPC602153 |
| Intermediate Similarity | 0.75 | NPC109322 |
| Intermediate Similarity | 0.75 | NPC602664 |
| Remote Similarity | 0.6279 | NPC256849 |
| Remote Similarity | 0.6279 | NPC599846 |
| Remote Similarity | 0.5192 | NPC180493 |
| Remote Similarity | 0.5192 | NPC611613 |
| Remote Similarity | 0.5172 | NPC557890 |
| Remote Similarity | 0.5077 | NPC273610 |
| Remote Similarity | 0.5077 | NPC504228 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 238.11 |
| ALogP | -0.9812 |
| MLogP | 1.79 |
| XLogP | -0.874 |
| HDA | 7 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| TPSA | 78.67 |
| RO5 Violation | 0 |