MC-4652
| Name | |||
|---|---|---|---|
| Unique ID | MC-4652 | ||
| Original ID | 27g (Tang et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NFQVBPNZPGFHOM-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC1(C)CCCOC(=O)[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C(F)(F)F)C4(C)C)C(=O)N2 | ||
| SMILES (Ring) | C1CCCOCCCCCCNCCNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER+ | ||
| Value | 2.8 | ||
| Unit | |||
| Standardized Value | 2.80 | ||
| Molecule Descriptors | |||
| MW (Da) | 569.58 | NRotB | 1 |
| HBA | 7 | Kier Index (Φ) | 7.57 |
| HBD | 3 | AR | 0.35 |
| cLogP | 0.78 | Fsp3 | 0.69 |
| TPSA (Å2) | 157.70 | MRS | 17 |
| 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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