MC-4701
| Name | |||
|---|---|---|---|
| Unique ID | MC-4701 | ||
| Original ID | 42 (Bernardino et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MRTKWXMBPRUWKI-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(=O)N[C@H]1CCC(=O)NCCSC2=C3O[C@H](C)[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CS[C@@]3(NC1=O)C(F)(F)C2(F)F | ||
| SMILES (Ring) | C1=CSCCNCCCCCNCCNCCO1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | 0.181 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.74 | ||
| Molecule Descriptors | |||
| MW (Da) | 899.99 | NRotB | 4 |
| HBA | 11 | Kier Index (Φ) | 14.73 |
| HBD | 7 | AR | 0.50 |
| cLogP | 1.24 | Fsp3 | 0.67 |
| TPSA (Å2) | 230.00 | 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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