MC-4924
| Name | |||
|---|---|---|---|
| Unique ID | MC-4924 | ||
| Original ID | 9 (Kryštůfek et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YNVDJWGYFDODMK-QKDODKLFSA-N | ||
| Isomeric SMILES | COC(=O)NCCCC[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O | ||
| SMILES (Ring) | C1CCCCCCNCCNCCCCNCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 71 ± 15 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.15 | ||
| Molecule Descriptors | |||
| MW (Da) | 574.76 | NRotB | 7 |
| HBA | 6 | Kier Index (Φ) | 17.19 |
| HBD | 5 | AR | 0.43 |
| cLogP | 3.51 | Fsp3 | 0.68 |
| TPSA (Å2) | 145.86 | MRS | 21 |
| 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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