MC-4724
| Name | |||
|---|---|---|---|
| Unique ID | MC-4724 | ||
| Original ID | 4 (Lu et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | SDZBDOXBJADLGA-UHFFFAOYSA-N | ||
| Isomeric SMILES | CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCCCNC2=O | ||
| SMILES (Ring) | C1=CCC=NCNCCCNCCCCNCC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 0.48 | ||
| Unit | |||
| Standardized Value | 0.48 | ||
| Molecule Descriptors | |||
| MW (Da) | 534.52 | NRotB | 1 |
| HBA | 7 | Kier Index (Φ) | 6.79 |
| HBD | 4 | AR | 0.16 |
| cLogP | 3.44 | Fsp3 | 0.73 |
| TPSA (Å2) | 106.98 | MRS | 19 |
| 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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