Drug Information| Drug ID: | NPD9544 |
| Drug Name: | Acefylline |
| Molecular Formula: | C9H10N4O4 |
| Canonical SMILES: | OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C |
| Standard InCHI: | "InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)" |
| Standard InCHIKey: | HCYFGRCYSCXKNQ-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9544Similarity 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 | NPC180493 |
| High Similarity | 1.0 | NPC611613 |
| Remote Similarity | 0.6136 | NPC256849 |
| Remote Similarity | 0.6136 | NPC599846 |
| Remote Similarity | 0.5294 | NPC109322 |
| Remote Similarity | 0.5294 | NPC602664 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 238.07 |
| ALogP | -0.975 |
| MLogP | 1.57 |
| XLogP | -1.243 |
| HDA | 8 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| TPSA | 95.74 |
| RO5 Violation | 0 |