MC-1107
| Name | |||
|---|---|---|---|
| Unique ID | MC-1107 | ||
| Original ID | BAS_52126663 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OHPYBGLLRKQJND-UHFFFAOYSA-N | ||
| Isomeric SMILES | Cc1csc(CCCNC(=O)C2CCC(=O)N(C)CC(=O)NCCCCC(=O)NC(C)COc3ccccc3C(=O)N2)n1 | ||
| SMILES (Ring) | C1CCNCCNCCCCNCCCOCCNCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -7.222 | ||
| Unit | |||
| Standardized Value | -7.22 | ||
| Molecule Descriptors | |||
| MW (Da) | 614.77 | NRotB | 5 |
| HBA | 8 | Kier Index (Φ) | 13.40 |
| HBD | 4 | AR | 0.57 |
| cLogP | 1.72 | Fsp3 | 0.53 |
| TPSA (Å2) | 158.83 | MRS | 21 |
| 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; | |||
Back to Browse