Drug Information| Drug ID: | NPD282 |
| Drug Name: | Dyphylline |
| Molecular Formula: | C10H14N4O4 |
| Canonical SMILES: | OCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O |
| Standard InCHI: | "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3" |
| Standard InCHIKey: | KSCFJBIXMNOVSH-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | TTD; ChEMBL; IUPHAR/BPS |
Structural Similarity Between NPASS Natural Products and NPD282Similarity 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 |
|---|---|---|
| High Similarity | 1.0 | NPC500381 |
| High Similarity | 1.0 | NPC602153 |
| Intermediate Similarity | 0.7556 | NPC109322 |
| Intermediate Similarity | 0.7556 | NPC602664 |
| Remote Similarity | 0.6 | NPC256849 |
| Remote Similarity | 0.6 | NPC599846 |
| Remote Similarity | 0.5254 | NPC557890 |
| TTD | DAP000596 |
| DrugBank | DB00651 |
| ChEMBL | CHEMBL1752 |
| IUPHAR/BPS | 7070 |
| PharmaGKB | PA164748027 |
| KEGG Drug | D00691 |
| PubChem CID | 3182 |
| ChEBI | 4728 |
| CAS Number | 479-18-5 |
| Molecular Weight | 254.1 |
| ALogP | -1.4812 |
| MLogP | 1.68 |
| XLogP | -2.006 |
| HDA | 8 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| TPSA | 98.9 |
| RO5 Violation | 0 |