MC-2293
| Name | |||
|---|---|---|---|
| Unique ID | MC-2293 | ||
| Original ID | BAS_51900778 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ISQWPGFBYKVBLY-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(C)CC1NC(=O)CCC(C(=O)NCCCn2ccc(C(F)(F)F)n2)NC(=O)c2ccccc2OCC(C(C)C)NC(=O)C(C(C)C)NC1=O | ||
| SMILES (Ring) | C1=COCCNCCNCCNCCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -7.155 | ||
| Unit | |||
| Standardized Value | -7.16 | ||
| Molecule Descriptors | |||
| MW (Da) | 721.82 | NRotB | 9 |
| HBA | 8 | Kier Index (Φ) | 14.85 |
| HBD | 5 | AR | 0.67 |
| cLogP | 3.19 | Fsp3 | 0.60 |
| TPSA (Å2) | 172.55 | 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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