MC-3476
| Name | |||
|---|---|---|---|
| Unique ID | MC-3476 | ||
| Original ID | ML100 (L'Exact et al., 2023) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZPJSAMNTPUPGFA-FWDASRDPSA-N | ||
| Isomeric SMILES | COc1ccc(C[C@H]2NC(=O)[C@H](CC(C)C)NCCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C2=O)cc1 | ||
| SMILES (Ring) | C1CCNCCNCCNCCNCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Minus_Log Peff | ||
| Value | 5.48 ± 0.18 | ||
| Unit | |||
| Standardized Value | -5.48 | ||
| Molecule Descriptors | |||
| MW (Da) | 593.77 | NRotB | 7 |
| HBA | 6 | Kier Index (Φ) | 13.00 |
| HBD | 4 | AR | 0.71 |
| cLogP | 2.21 | Fsp3 | 0.52 |
| TPSA (Å2) | 128.87 | MRS | 17 |
| 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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