MC-2431
| Name | |||
|---|---|---|---|
| Unique ID | MC-2431 | ||
| Original ID | BAS_54567607 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ATHABVKXMRAHMG-UHFFFAOYSA-N | ||
| Isomeric SMILES | COc1cccc(C2C(C(C)C)CN(C(C)=O)CC(OC)C(O)C(O)COCCCCN2C(=O)CN2CCc3ccccc32)c1 | ||
| SMILES (Ring) | C1CCNCCCNCCCCOCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -5.876 | ||
| Unit | |||
| Standardized Value | -5.88 | ||
| Molecule Descriptors | |||
| MW (Da) | 625.81 | NRotB | 6 |
| HBA | 8 | Kier Index (Φ) | 12.64 |
| HBD | 2 | AR | 0.00 |
| cLogP | 3.30 | Fsp3 | 0.60 |
| TPSA (Å2) | 112.01 | MRS | 15 |
| 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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