MC-4942
| Name | |||
|---|---|---|---|
| Unique ID | MC-4942 | ||
| Original ID | M2e (Walz et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NQASWAUFPUPMTE-FUDKSRODSA-N | ||
| Isomeric SMILES | O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4cccnc4)C[C@@H]13)O2 | ||
| SMILES (Ring) | C1CNCCNCCOCCCOC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 8 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.10 | ||
| Molecule Descriptors | |||
| MW (Da) | 464.57 | NRotB | 2 |
| HBA | 6 | Kier Index (Φ) | 7.06 |
| HBD | 1 | AR | 0.43 |
| cLogP | 2.24 | Fsp3 | 0.50 |
| TPSA (Å2) | 84.00 | MRS | 14 |
| 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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