MC-4928
| Name | |||
|---|---|---|---|
| Unique ID | MC-4928 | ||
| Original ID | 16 (Parry et al.,2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | JZJGOUGSFNHNPB-FVDSYPCUSA-N | ||
| Isomeric SMILES | NC1CCC(N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1 | ||
| SMILES (Ring) | C1=CCSN=CNCCCCCNC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 10.4 | ||
| Unit | |||
| Standardized Value | 10.40 | ||
| Molecule Descriptors | |||
| MW (Da) | 565.12 | NRotB | 1 |
| HBA | 8 | Kier Index (Φ) | 7.32 |
| HBD | 3 | AR | 0.21 |
| cLogP | 4.30 | Fsp3 | 0.44 |
| TPSA (Å2) | 170.21 | 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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