MC-4594
| Name | |||
|---|---|---|---|
| Unique ID | MC-4594 | ||
| Original ID | T3 (Nielsen et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | PYZAWVLVOFYELK-UHFFFAOYSA-N | ||
| Isomeric SMILES | O=C1CCSCc2ccc(cc2)CSC/C=C/CNC(=O)[C@H]2CCCN(C2)C(=O)[C@H](Cc2ccc(Cl)cc2)N1 | ||
| SMILES (Ring) | C1=CCSCC=CCNCCCNCCNCCCSCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Minus_Log Peff | ||
| Value | 5.43 ± 0.08 | ||
| Unit | |||
| Standardized Value | -5.43 | ||
| Molecule Descriptors | |||
| MW (Da) | 586.22 | NRotB | 2 |
| HBA | 5 | Kier Index (Φ) | 11.66 |
| HBD | 2 | AR | 0.39 |
| cLogP | 4.68 | Fsp3 | 0.59 |
| TPSA (Å2) | 78.51 | MRS | 23 |
| 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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