MC-3964
| Name | |||
|---|---|---|---|
| Unique ID | MC-3964 | ||
| Original ID | Simeprevir (Wieske et al., 2023) | ||
| Common Name | Simeprevir | ||
| Structure Representations | |||
| InchiKey | JTZZSQYMACOLNN-VDWJNHBNSA-N | ||
| Isomeric SMILES | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C | ||
| SMILES (Ring) | C1=CCCNCCCCNCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.19±0.065 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.72 | ||
| Molecule Descriptors | |||
| MW (Da) | 749.96 | NRotB | 8 |
| HBA | 10 | Kier Index (Φ) | 9.83 |
| HBD | 2 | AR | 0.43 |
| cLogP | 5.25 | Fsp3 | 0.55 |
| TPSA (Å2) | 193.51 | MRS | 14 |
| 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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