MC-4746
| Name | |||
|---|---|---|---|
| Unique ID | MC-4746 | ||
| Original ID | 17 (Cregg et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XOUPPHNCIFTFTQ-QXBOBUGVSA-N | ||
| Isomeric SMILES | CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1[C@@H]3COC[C@@H]31)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 | ||
| SMILES (Ring) | C1=CCN=CCCCNNCCOCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 43 | ||
| Unit | |||
| Standardized Value | 43.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 839.08 | NRotB | 7 |
| HBA | 13 | Kier Index (Φ) | 11.24 |
| HBD | 2 | AR | 0.08 |
| cLogP | 4.85 | Fsp3 | 0.58 |
| TPSA (Å2) | 171.63 | MRS | 18 |
| 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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