MC-3870
| Name | |||
|---|---|---|---|
| Unique ID | MC-3870 | ||
| Original ID | K-087 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | PHEFOTVDNBBEPG-XFWJNERASA-N | ||
| Isomeric SMILES | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)Cc3ccccc3)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O | ||
| SMILES (Ring) | C1=CCCCCCCCCCOCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.13 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.89 | ||
| Molecule Descriptors | |||
| MW (Da) | 919.16 | NRotB | 13 |
| HBA | 16 | Kier Index (Φ) | 20.13 |
| HBD | 4 | AR | 0.00 |
| cLogP | 3.90 | Fsp3 | 0.76 |
| TPSA (Å2) | 195.38 | 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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