MC-3850
| Name | |||
|---|---|---|---|
| Unique ID | MC-3850 | ||
| Original ID | K-049 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YEQQFDOGMFQBFV-BDLXJKLMSA-N | ||
| Isomeric SMILES | CCC(=O)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 | ||
| SMILES (Ring) | C1CNCCNCCNCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.42 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.38 | ||
| Molecule Descriptors | |||
| MW (Da) | 821.10 | NRotB | 12 |
| HBA | 9 | Kier Index (Φ) | 15.39 |
| HBD | 5 | AR | 0.75 |
| cLogP | 4.28 | Fsp3 | 0.63 |
| TPSA (Å2) | 191.06 | MRS | 12 |
| 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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