Drug Information| Drug ID: | NPD535 |
| Drug Name: | Doxofylline |
| Molecular Formula: | C11H14N4O4 |
| Canonical SMILES: | Cn1c(=O)n(C)c2c(c1=O)n(cn2)CC1OCCO1 |
| Standard InCHI: | "InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3" |
| Standard InCHIKey: | HWXIGFIVGWUZAO-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 3 |
| Max Developmental Stage Source: | TTD; DrugBank |
Structural Similarity Between NPASS Natural Products and NPD535Similarity 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 | 0.6327 | NPC109322 |
| Remote Similarity | 0.6327 | NPC602664 |
| Remote Similarity | 0.5962 | NPC500381 |
| Remote Similarity | 0.5962 | NPC602153 |
| Remote Similarity | 0.587 | NPC256849 |
| Remote Similarity | 0.587 | NPC599846 |
| TTD | DNAP001547 |
| DrugBank | DB09273 |
| ChEMBL | CHEMBL1527608 |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | D03898 |
| PubChem CID | 50942 |
| ChEBI | 94714 |
| CAS Number | 69975-86-6 |
| Molecular Weight | 266.1 |
| ALogP | -0.6746 |
| MLogP | 1.79 |
| XLogP | -1.041 |
| HDA | 8 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| TPSA | 76.9 |
| RO5 Violation | 0 |