MC-3393
| Name | |||
|---|---|---|---|
| Unique ID | MC-3393 | ||
| Original ID | Roxythromycin (Rossi Sebastiano et al., 2018) | ||
| Common Name | Roxythromycin | ||
| Structure Representations | |||
| InchiKey | RXZBMPWDPOLZGW-KMAKEOJNSA-N | ||
| Isomeric SMILES | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O | ||
| SMILES (Ring) | C1CCCCCCOCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.05 | ||
| Molecule Descriptors | |||
| MW (Da) | 837.06 | NRotB | 13 |
| HBA | 17 | Kier Index (Φ) | 18.80 |
| HBD | 5 | AR | 0.00 |
| cLogP | 2.21 | Fsp3 | 0.95 |
| TPSA (Å2) | 216.89 | MRS | 14 |
| Unique ID: ID for each unique molecule in this dataset; Original ID: The name or ID in original source; Standaridized value: Logarithmic values for permeability values (unit 10-6 cm/s), original data with sign '<' or '>' were removed during data standardization | |||
| Abbreviations: MW (Da): Molecular Weight; HBA: Hydrogen bond acceptor; HBD: Hydrogen bond donor; cLogP: Calculated lipophilicity; TPSA: Topological polar surface area; NRotB: Number of rotatable bonds; Φ: Kier flexibility Index: Fsp3: fraction of sp3 carbon atoms; MRS: macrocyclic ring size; AR: Amide ratio; | |||
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