MC-4413
| Name | |||
|---|---|---|---|
| Unique ID | MC-4413 | ||
| Original ID | CHEMBL564010 (Machauer et al., 2009) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LHBBUGLYVFZUTH-GXVHRJHYSA-N | ||
| Isomeric SMILES | CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1 | ||
| SMILES (Ring) | C1CCCCCCNCCNCCCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | ER | ||
| Value | 15 | ||
| Unit | |||
| Standardized Value | 15.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 487.73 | NRotB | 6 |
| HBA | 4 | Kier Index (Φ) | 12.77 |
| HBD | 3 | AR | 0.38 |
| cLogP | 4.75 | Fsp3 | 0.72 |
| TPSA (Å2) | 81.67 | 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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