MC-4708
| Name | |||
|---|---|---|---|
| Unique ID | MC-4708 | ||
| Original ID | 50 (Bernardino et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | VWIJYEINWAOLSB-UHFFFAOYSA-N | ||
| Isomeric SMILES | C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCC(=O)N[C@H]2CS[C@]3(NC2=O)C(=C(F)C(F)(F)C3(F)F)n2cnc(c2)CCNC1=O | ||
| SMILES (Ring) | C1=CNCCSCCNCCCCCNCCNCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | 2.74 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.56 | ||
| Molecule Descriptors | |||
| MW (Da) | 699.66 | NRotB | 3 |
| HBA | 9 | Kier Index (Φ) | 9.70 |
| HBD | 5 | AR | 0.45 |
| cLogP | 1.63 | Fsp3 | 0.68 |
| TPSA (Å2) | 170.33 | MRS | 20 |
| 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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