MC-3230
| Name | |||
|---|---|---|---|
| Unique ID | MC-3230 | ||
| Original ID | BAS_52132723 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | JHRSAQMKOREWGQ-UHFFFAOYSA-N | ||
| Isomeric SMILES | CN1C(=O)CCC(C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OCCCNC(=O)c2ccccc2OCC1Cc1ccccc1 | ||
| SMILES (Ring) | C1=COCCCNCC=COCCNCCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -7.523 | ||
| Unit | |||
| Standardized Value | -7.52 | ||
| Molecule Descriptors | |||
| MW (Da) | 678.79 | NRotB | 6 |
| HBA | 8 | Kier Index (Φ) | 12.87 |
| HBD | 3 | AR | 0.45 |
| cLogP | 3.38 | Fsp3 | 0.32 |
| TPSA (Å2) | 151.85 | MRS | 20 |
| 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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