MC-0135
| Name | |||
|---|---|---|---|
| Unique ID | MC-0135 | ||
| Original ID | Enniatin J1 (Ahlbach et al., 2015) | ||
| Common Name | Enniatin J1 | ||
| Structure Representations | |||
| InchiKey | IEUFDXNGDNWAKU-MAKNZWJESA-N | ||
| Isomeric SMILES | CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C(C)C)C(=O)N1C | ||
| SMILES (Ring) | C1COCCNCCOCCNCCOCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -5.45 | ||
| Unit | |||
| Standardized Value | -5.45 | ||
| Molecule Descriptors | |||
| MW (Da) | 611.78 | NRotB | 5 |
| HBA | 9 | Kier Index (Φ) | 13.66 |
| HBD | 0 | AR | 0.50 |
| cLogP | 2.52 | Fsp3 | 0.81 |
| TPSA (Å2) | 139.83 | 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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