MC-4629
| Name | |||
|---|---|---|---|
| Unique ID | MC-4629 | ||
| Original ID | 4 (Huh et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | PYHLLBJRERDVFB-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC[C@@H]1N[C@@H](NCCCNC(=O)CCC(=O)NCCOCCOCCCCCCCl)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)c2nnc1o2 | ||
| SMILES (Ring) | C1CNCCNCCOCCNCCNCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Minus_Log Peff | ||
| Value | 7.85 ± 0.052 | ||
| Unit | |||
| Standardized Value | -7.85 | ||
| Molecule Descriptors | |||
| MW (Da) | 891.51 | NRotB | 25 |
| HBA | 13 | Kier Index (Φ) | 25.31 |
| HBD | 8 | AR | 0.67 |
| cLogP | 0.95 | Fsp3 | 0.51 |
| TPSA (Å2) | 251.07 | 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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