MC-3705
| Name | |||
|---|---|---|---|
| Unique ID | MC-3705 | ||
| Original ID | 6 (Le Roux et al., 2020) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LDRCFUZHPOEDIM-BVSLBCMMSA-N | ||
| Isomeric SMILES | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NCCCCCCCNC1=O | ||
| SMILES (Ring) | C1CCCNCCNCCNCCNCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 5.2 | ||
| Unit | |||
| Standardized Value | 5.20 | ||
| Molecule Descriptors | |||
| MW (Da) | 444.62 | NRotB | 4 |
| HBA | 4 | Kier Index (Φ) | 11.22 |
| HBD | 4 | AR | 0.53 |
| cLogP | 2.30 | Fsp3 | 0.64 |
| TPSA (Å2) | 99.33 | MRS | 17 |
| 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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