MC-4678
| Name | |||
|---|---|---|---|
| Unique ID | MC-4678 | ||
| Original ID | 6 (Park et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | SUVMNWJKTYGQNG-UHFFFAOYSA-N | ||
| Isomeric SMILES | C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCCCCC(=O)N3C[C@H](F)C[C@H]3C(=O)N2)CO1 | ||
| SMILES (Ring) | C1CCCOCCNCCNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA+Inh. | ||
| Value | 12.5 ± 1.5 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.90 | ||
| Molecule Descriptors | |||
| MW (Da) | 503.57 | NRotB | 6 |
| HBA | 6 | Kier Index (Φ) | 8.35 |
| HBD | 2 | AR | 0.46 |
| cLogP | 1.29 | Fsp3 | 0.73 |
| TPSA (Å2) | 117.34 | MRS | 13 |
| 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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