MC-3860
| Name | |||
|---|---|---|---|
| Unique ID | MC-3860 | ||
| Original ID | K-069 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | WDJBWFOPQSVCHG-RXPCEZNASA-N | ||
| Isomeric SMILES | CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](N)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | ||
| SMILES (Ring) | C1=CCCC=CCCCCOCCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.049 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -7.31 | ||
| Molecule Descriptors | |||
| MW (Da) | 872.11 | NRotB | 8 |
| HBA | 14 | Kier Index (Φ) | 15.10 |
| HBD | 3 | AR | 0.00 |
| cLogP | 5.34 | Fsp3 | 0.77 |
| TPSA (Å2) | 175.85 | 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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