MC-0108
| Name | |||
|---|---|---|---|
| Unique ID | MC-0108 | ||
| Original ID | 19 (Wang et al., 2016) | ||
| Common Name | Pikromycin | ||
| Structure Representations | |||
| InchiKey | UZQBOFAUUTZOQE-VSLWXVDYSA-N | ||
| Isomeric SMILES | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O | ||
| SMILES (Ring) | C1=CCCOCCCCCCCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 4.39 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.36 | ||
| Molecule Descriptors | |||
| MW (Da) | 525.68 | NRotB | 4 |
| HBA | 9 | Kier Index (Φ) | 11.03 |
| HBD | 2 | AR | 0.00 |
| cLogP | 2.51 | Fsp3 | 0.82 |
| TPSA (Å2) | 122.60 | MRS | 14 |
| 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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