MC-4670
| Name | |||
|---|---|---|---|
| Unique ID | MC-4670 | ||
| Original ID | 2.1 (Thorpe et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | BYZPFHVJQWHMNX-UHFFFAOYSA-N | ||
| Isomeric SMILES | CCCCC[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O | ||
| SMILES (Ring) | C1CNCCOCCNCCOCCNCCOCCNCCN1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.978 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.01 | ||
| Molecule Descriptors | |||
| MW (Da) | 852.12 | NRotB | 16 |
| HBA | 11 | Kier Index (Φ) | 24.71 |
| HBD | 1 | AR | 0.62 |
| cLogP | 4.93 | Fsp3 | 0.69 |
| TPSA (Å2) | 189.24 | 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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