MC-4905
| Name | |||
|---|---|---|---|
| Unique ID | MC-4905 | ||
| Original ID | C2.5 (Thorpe et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NVMISTFILXODLO-WRRUDTOOSA-N | ||
| Isomeric SMILES | CCCCC[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)NC(=O)[C@@H](C)N(C)C1=O | ||
| SMILES (Ring) | C1CNCCNCCNCCNCCNCCNCCNCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Papp | ||
| Value | -5.31 ± 0.04 | ||
| Unit | |||
| Standardized Value | -5.31 | ||
| Molecule Descriptors | |||
| MW (Da) | 849.17 | NRotB | 16 |
| HBA | 8 | Kier Index (Φ) | 24.71 |
| HBD | 4 | AR | 1.00 |
| cLogP | 3.65 | Fsp3 | 0.82 |
| TPSA (Å2) | 197.64 | MRS | 24 |
| 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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