MC-4646
| Name | |||
|---|---|---|---|
| Unique ID | MC-4646 | ||
| Original ID | 25d (Tang et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | SAWPLNWJBIPINF-UHFFFAOYSA-N | ||
| Isomeric SMILES | CN1CC(C)(C)[C@H](NC(=O)OCc2ccccc2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C1=O)C3(C)C | ||
| SMILES (Ring) | C1CCCNCCNCCCCNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.17 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.77 | ||
| Molecule Descriptors | |||
| MW (Da) | 592.70 | NRotB | 3 |
| HBA | 7 | Kier Index (Φ) | 7.88 |
| HBD | 3 | AR | 0.60 |
| cLogP | 1.02 | Fsp3 | 0.67 |
| TPSA (Å2) | 160.94 | 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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