MC-4595
| Name | |||
|---|---|---|---|
| Unique ID | MC-4595 | ||
| Original ID | T4 (Nielsen et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | UJGVPGKSYXHXSN-UHFFFAOYSA-N | ||
| Isomeric SMILES | O=C1CCSCc2cccc(n2)CSC2CCN(CC2)C(=O)CCNC(=O)[C@H](CNC(=O)c2ccc(Cl)s2)N1 | ||
| SMILES (Ring) | C1=NCCSCCCNCCNCCCNCCCSC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Minus_Log Peff | ||
| Value | 6.34 ± 0.09 | ||
| Unit | |||
| Standardized Value | -6.34 | ||
| Molecule Descriptors | |||
| MW (Da) | 610.23 | NRotB | 3 |
| HBA | 8 | Kier Index (Φ) | 11.36 |
| HBD | 3 | AR | 0.43 |
| cLogP | 2.56 | Fsp3 | 0.60 |
| TPSA (Å2) | 119.97 | 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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