MC-0947
| Name | |||
|---|---|---|---|
| Unique ID | MC-0947 | ||
| Original ID | BAS_52202173 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NYTRABTXTNDOIB-UHFFFAOYSA-N | ||
| Isomeric SMILES | NCCCCC1NC(=O)CN(Cc2ccccc2)C(=O)CCC(C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)c2ccccc2OCC2CCCN2C1=O | ||
| SMILES (Ring) | C1=COCCNCCNCCNCCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -8 | ||
| Unit | |||
| Standardized Value | -8.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 764.97 | NRotB | 9 |
| HBA | 7 | Kier Index (Φ) | 14.50 |
| HBD | 3 | AR | 0.67 |
| cLogP | 4.07 | Fsp3 | 0.48 |
| TPSA (Å2) | 154.38 | 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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