MC-4383
| Name | |||
|---|---|---|---|
| Unique ID | MC-4383 | ||
| Original ID | CHEMBL5182824 (Zhang et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MSRHKWHWIVDWRC-SDHOMARFSA-N | ||
| Isomeric SMILES | O=C1N[C@H](c2nnc(C(F)(F)F)o2)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1 | ||
| SMILES (Ring) | C1=COCCCCCNCCNCCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 160 | ||
| Unit | nm/s | ||
| Standardized Value | -4.80 | ||
| Molecule Descriptors | |||
| MW (Da) | 613.64 | NRotB | 5 |
| HBA | 7 | Kier Index (Φ) | 9.81 |
| HBD | 2 | AR | 0.38 |
| cLogP | 4.16 | Fsp3 | 0.45 |
| TPSA (Å2) | 126.66 | MRS | 16 |
| 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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