MC-4925
| Name | |||
|---|---|---|---|
| Unique ID | MC-4925 | ||
| Original ID | 25 (Kryštůfek et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | RYGGELGJKGMCRW-DTXPUJKBSA-N | ||
| Isomeric SMILES | O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCCNC(=O)[C@H](Cc2cccnc2)N1 | ||
| SMILES (Ring) | C1CCCCCCCNCCNCCCCNCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Pabb BA | ||
| Value | 33.3 ± 0.8 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.48 | ||
| Molecule Descriptors | |||
| MW (Da) | 564.77 | NRotB | 4 |
| HBA | 5 | Kier Index (Φ) | 14.92 |
| HBD | 4 | AR | 0.39 |
| cLogP | 4.40 | Fsp3 | 0.58 |
| TPSA (Å2) | 120.42 | MRS | 23 |
| 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; | |||
Back to Browse