MC-4412
| Name | |||
|---|---|---|---|
| Unique ID | MC-4412 | ||
| Original ID | CHEMBL558488 (Machauer et al., 2009) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MNENNUUKHSBOKZ-BEOVBFIISA-N | ||
| Isomeric SMILES | CC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1)CC(C)(C)O2 | ||
| SMILES (Ring) | C1CCCCCCNCCNCCCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | ER | ||
| Value | 9.4 | ||
| Unit | |||
| Standardized Value | 9.40 | ||
| Molecule Descriptors | |||
| MW (Da) | 557.82 | NRotB | 5 |
| HBA | 5 | Kier Index (Φ) | 11.88 |
| HBD | 3 | AR | 0.38 |
| cLogP | 5.86 | Fsp3 | 0.76 |
| TPSA (Å2) | 90.90 | MRS | 16 |
| 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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