MC-4939
| Name | |||
|---|---|---|---|
| Unique ID | MC-4939 | ||
| Original ID | M2b (Walz et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | UJDGLBWYACOZLE-ONTIZHBOSA-N | ||
| Isomeric SMILES | O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4CCCC4)C[C@@H]13)O2 | ||
| SMILES (Ring) | C1CNCCNCCOCCCOC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp BA | ||
| Value | 59 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.23 | ||
| Molecule Descriptors | |||
| MW (Da) | 441.57 | NRotB | 1 |
| HBA | 5 | Kier Index (Φ) | 6.64 |
| HBD | 1 | AR | 0.43 |
| cLogP | 2.59 | Fsp3 | 0.68 |
| TPSA (Å2) | 71.11 | 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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