Drug Information| Drug ID: | NPD9712 |
| Drug Name: | Iodohippurate |
| Molecular Formula: | C9H8INO3 |
| Canonical SMILES: | OC(=O)CN=C(c1ccccc1I)O |
| Standard InCHI: | "InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)" |
| Standard InCHIKey: | CORFWQGVBFFZHF-UHFFFAOYSA-N |
| Max Developmental Stage: | Phase 4 |
| Max Developmental Stage Source: | ChEMBL |
Structural Similarity Between NPASS Natural Products and NPD9712Similarity 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 | 0.6216 | NPC3371 |
| Remote Similarity | 0.6216 | NPC274032 |
| Remote Similarity | 0.5897 | NPC318154 |
| Remote Similarity | 0.5349 | NPC227553 |
| TTD | |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 0 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 304.95 |
| ALogP | 0.8969 |
| MLogP | 1.9 |
| XLogP | 2.122 |
| HDA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| TPSA | 69.89 |
| RO5 Violation | 0 |