MC-3733
| Name | |||
|---|---|---|---|
| Unique ID | MC-3733 | ||
| Original ID | 34 (Le Roux et al., 2020) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | BXXZJHIMPAVXRM-ACIOBRDBSA-N | ||
| Isomeric SMILES | CC(C)C[C@@H]1C(=O)N(C)CCCCCCN[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | ||
| SMILES (Ring) | C1CCCNCCNCCNCCNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 0.9 | ||
| Unit | |||
| Standardized Value | 0.90 | ||
| Molecule Descriptors | |||
| MW (Da) | 458.65 | NRotB | 4 |
| HBA | 4 | Kier Index (Φ) | 10.84 |
| HBD | 2 | AR | 0.56 |
| cLogP | 2.60 | Fsp3 | 0.65 |
| TPSA (Å2) | 81.75 | MRS | 16 |
| 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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