MC-0024
| Name | |||
|---|---|---|---|
| Unique ID | MC-0024 | ||
| Original ID | 801 (Hoveyda et al., 2008) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | VZFTWTOTRKHOGV-YFVWJHKLSA-N | ||
| Isomeric SMILES | CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)NC[C@H]2CCc3cccc(c3O2)CCCNC1=O | ||
| SMILES (Ring) | C1=COCCNCCNCCNCCNCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 0.672 | ||
| Unit | |||
| Standardized Value | 0.67 | ||
| Molecule Descriptors | |||
| MW (Da) | 540.75 | NRotB | 3 |
| HBA | 5 | Kier Index (Φ) | 10.28 |
| HBD | 3 | AR | 0.50 |
| cLogP | 3.36 | Fsp3 | 0.71 |
| TPSA (Å2) | 99.77 | MRS | 18 |
| 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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