MC-0149
| Name | |||
|---|---|---|---|
| Unique ID | MC-0149 | ||
| Original ID | 3 (Begnini et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OBXXEQQOFONXEZ-KSZLIROESA-N | ||
| Isomeric SMILES | COC(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1 | ||
| SMILES (Ring) | C1CCSCCNCCCOC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB+Inh. | ||
| Value | 2.9±1.9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.54 | ||
| Molecule Descriptors | |||
| MW (Da) | 477.54 | NRotB | 3 |
| HBA | 8 | Kier Index (Φ) | 8.32 |
| HBD | 2 | AR | 0.25 |
| cLogP | 0.24 | Fsp3 | 0.50 |
| TPSA (Å2) | 156.41 | MRS | 12 |
| 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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