Drug Information| Drug ID: | NPD9342 |
| Drug Name: | Acetarsol |
| Molecular Formula: | C8H10AsNO5 |
| Canonical SMILES: | CC(=Nc1cc(ccc1O)[As](=O)(O)O)O |
| Standard InCHI: | "InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)" |
| Standard InCHIKey: | ODFJOVXVLFUVNQ-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9342Similarity 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 | 0.619 | NPC489373 |
| Remote Similarity | 0.5952 | NPC313466 |
| Remote Similarity | 0.5676 | NPC255721 |
| Remote Similarity | 0.5098 | NPC113459 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 274.98 |
| ALogP | -0.7879 |
| MLogP | 1.57 |
| XLogP | 1.015 |
| HDA | 5 |
| HBD | 4 |
| Rotatable Bonds | 7 |
| TPSA | 110.35 |
| RO5 Violation | 0 |