MC-0027
| Name | |||
|---|---|---|---|
| Unique ID | MC-0027 | ||
| Original ID | 826 (Hoveyda et al., 2008) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZQSZBJYHBIQWDK-GWPGQKNJSA-N | ||
| Isomeric SMILES | C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCCCC2CCCCC2O1 | ||
| SMILES (Ring) | C1CCNCCNCCNCCNCCOCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 11.2 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.95 | ||
| Molecule Descriptors | |||
| MW (Da) | 542.72 | NRotB | 3 |
| HBA | 6 | Kier Index (Φ) | 10.24 |
| HBD | 4 | AR | 0.50 |
| cLogP | 2.51 | Fsp3 | 0.70 |
| TPSA (Å2) | 120.00 | 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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