MC-4754
| Name | |||
|---|---|---|---|
| Unique ID | MC-4754 | ||
| Original ID | GB6 (Lueschet al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | SHOGNJRMSSQPMS-NAUHBQLRSA-N | ||
| Isomeric SMILES | C[C@H]1C[C@H]2C(=O)O[C@@H](C)C(=O)N(C)[C@@H]([C@@H](O)C(N)=O)C(=O)N(O)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1 | ||
| SMILES (Ring) | C1CNCCNCCOCCNCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 4 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.40 | ||
| Molecule Descriptors | |||
| MW (Da) | 485.49 | NRotB | 2 |
| HBA | 9 | Kier Index (Φ) | 8.21 |
| HBD | 4 | AR | 0.70 |
| cLogP | -3.05 | Fsp3 | 0.70 |
| TPSA (Å2) | 199.88 | MRS | 15 |
| 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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