MC-4752
| Name | |||
|---|---|---|---|
| Unique ID | MC-4752 | ||
| Original ID | GB4 (Lueschet al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OWOWEBNIIDFQPC-OQOYIOQDSA-N | ||
| Isomeric SMILES | C=C1NC(=O)[C@H](C)N(O)C(=O)[C@H]([C@@H](O)C(=O)OC)N(C)C(=O)[C@H](C)OC(=O)[C@@H]2C[C@H](C)CN2C1=O | ||
| SMILES (Ring) | C1CNCCNCCOCCNCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 9.7 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.01 | ||
| Molecule Descriptors | |||
| MW (Da) | 498.49 | NRotB | 2 |
| HBA | 10 | Kier Index (Φ) | 8.57 |
| HBD | 3 | AR | 0.70 |
| cLogP | -2.23 | Fsp3 | 0.62 |
| TPSA (Å2) | 183.09 | 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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