MC-2002
| Name | |||
|---|---|---|---|
| Unique ID | MC-2002 | ||
| Original ID | BAS_51616208 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CRRGSDMCBILCHB-UHFFFAOYSA-N | ||
| Isomeric SMILES | Cc1nn(C)cc1C(=O)N1CCCCOc2ccc(Cl)cc2C(=O)N(C)C(Cc2ccccc2)C(=O)N(C)CCCC1 | ||
| SMILES (Ring) | C1CCNCCNCCCOCCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -6.018 | ||
| Unit | |||
| Standardized Value | -6.02 | ||
| Molecule Descriptors | |||
| MW (Da) | 594.16 | NRotB | 3 |
| HBA | 6 | Kier Index (Φ) | 10.63 |
| HBD | 0 | AR | 0.35 |
| cLogP | 4.62 | Fsp3 | 0.44 |
| TPSA (Å2) | 87.98 | MRS | 17 |
| 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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