MC-4664
| Name | |||
|---|---|---|---|
| Unique ID | MC-4664 | ||
| Original ID | 6 (Ma et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | QGSWBXKWTMWUHE-UHFFFAOYSA-N | ||
| Isomeric SMILES | C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C | ||
| SMILES (Ring) | C1=NCCCOCCOCCN1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp | ||
| Value | 8 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.10 | ||
| Molecule Descriptors | |||
| MW (Da) | 602.64 | NRotB | 2 |
| HBA | 7 | Kier Index (Φ) | 7.52 |
| HBD | 0 | AR | 0.25 |
| cLogP | 5.01 | Fsp3 | 0.68 |
| TPSA (Å2) | 99.40 | 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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