MC-4696
| Name | |||
|---|---|---|---|
| Unique ID | MC-4696 | ||
| Original ID | 31 (Bernardino et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CJHZZICMFYJMGL-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(=O)N[C@H]1Cc2ccc(O)c(c2)Cc2cnc(s2)SC2=C3SC[C@H](NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CS[C@@]3(CC1=O)C(F)(F)C2(F)F | ||
| SMILES (Ring) | C1=CCCCSCSC=CSCCNCCNCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | 0.553 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.26 | ||
| Molecule Descriptors | |||
| MW (Da) | 978.11 | NRotB | 3 |
| HBA | 13 | Kier Index (Φ) | 13.98 |
| HBD | 7 | AR | 0.30 |
| cLogP | 3.86 | Fsp3 | 0.67 |
| TPSA (Å2) | 224.26 | 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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