MC-3098
| Name | |||
|---|---|---|---|
| Unique ID | MC-3098 | ||
| Original ID | BAS_51900774 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YIROETIIEBXJSI-UHFFFAOYSA-N | ||
| Isomeric SMILES | COc1ccc(OCCNC(=O)C2CCC(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)COc3ccccc3C(=O)N2)cc1 | ||
| SMILES (Ring) | C1CCNCCNCCNCCOCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -8 | ||
| Unit | |||
| Standardized Value | -8.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 695.86 | NRotB | 10 |
| HBA | 8 | Kier Index (Φ) | 15.37 |
| HBD | 5 | AR | 0.67 |
| cLogP | 2.97 | Fsp3 | 0.54 |
| TPSA (Å2) | 173.19 | 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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