MC-3945
| Name | |||
|---|---|---|---|
| Unique ID | MC-3945 | ||
| Original ID | T-064 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | DMUAPQTXSSNEDD-KPXXHLHJSA-N | ||
| Isomeric SMILES | CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C/C=C/[C@@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O | ||
| SMILES (Ring) | C1=CCCCCCCCCCOCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 1.4 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.85 | ||
| Molecule Descriptors | |||
| MW (Da) | 813.98 | NRotB | 12 |
| HBA | 16 | Kier Index (Φ) | 19.20 |
| HBD | 3 | AR | 0.00 |
| cLogP | 2.77 | Fsp3 | 0.80 |
| TPSA (Å2) | 206.05 | 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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