MC-5013
| Name | |||
|---|---|---|---|
| Unique ID | MC-5013 | ||
| Original ID | ZAN-14-O-Glc (Pierzgalski et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | GPDYZIMUURYKBS-UHFFFAOYSA-N | ||
| Isomeric SMILES | C[C@@H]1CCCC(=O)CCCCCc2cc(OC3OC(O)C(O)C(O)C3O)cc(O)c2C(=O)O1 | ||
| SMILES (Ring) | C1CCCCCCOCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp | ||
| Value | 0.465 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.33 | ||
| Molecule Descriptors | |||
| MW (Da) | 468.50 | NRotB | 2 |
| HBA | 10 | Kier Index (Φ) | 8.66 |
| HBD | 5 | AR | 0.00 |
| cLogP | 1.03 | Fsp3 | 0.78 |
| TPSA (Å2) | 162.98 | 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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