MC-2021
| Name | |||
|---|---|---|---|
| Unique ID | MC-2021 | ||
| Original ID | BAS_51570416 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | AXQRAGQSDQFDOF-AATRIKPKSA-N | ||
| Isomeric SMILES | CCOC(=O)c1cccc(NC(=O)CN2CCOC3(C/C=C/Cc4ccccc4OCCNC3=O)C2)c1 | ||
| SMILES (Ring) | C1=CCCCNCCOC=CC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -6.137 | ||
| Unit | |||
| Standardized Value | -6.14 | ||
| Molecule Descriptors | |||
| MW (Da) | 507.59 | NRotB | 5 |
| HBA | 7 | Kier Index (Φ) | 8.92 |
| HBD | 2 | AR | 0.25 |
| cLogP | 2.57 | Fsp3 | 0.39 |
| TPSA (Å2) | 106.20 | MRS | 12 |
| 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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