MC-4712
| Name | |||
|---|---|---|---|
| Unique ID | MC-4712 | ||
| Original ID | S6 (Bernardino et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | PTOKNFAIUAQWPE-UHFFFAOYSA-N | ||
| Isomeric SMILES | C[C@@H]1NC(=O)CCCOC2=C(Oc3ccc(cc3)CCNC(=O)[C@H](Cc3ccccc3)NC1=O)C(F)(F)C(F)(F)C2(F)F | ||
| SMILES (Ring) | C1=CCCNCCNCCNCCCCOC=COC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Peff | ||
| Value | 0.897 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.05 | ||
| Molecule Descriptors | |||
| MW (Da) | 613.56 | NRotB | 2 |
| HBA | 5 | Kier Index (Φ) | 9.26 |
| HBD | 3 | AR | 0.43 |
| cLogP | 4.26 | Fsp3 | 0.67 |
| TPSA (Å2) | 105.76 | MRS | 21 |
| 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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