MC-3826
| Name | |||
|---|---|---|---|
| Unique ID | MC-3826 | ||
| Original ID | K-013 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | FPHKMSGSXSSCOK-HDXXRAHISA-N | ||
| Isomeric SMILES | C#CCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@H](OC2OC(C)C[C@@H](N(C)C)C2OC(C)=O)[C@@H](C)[C@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@@H](C)C(=O)O[C@H](CC)C1(C)O | ||
| SMILES (Ring) | C1CCCCNCCCCOCCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -9999.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 900.16 | NRotB | 12 |
| HBA | 16 | Kier Index (Φ) | 20.15 |
| HBD | 4 | AR | 0.00 |
| cLogP | 3.62 | Fsp3 | 0.89 |
| TPSA (Å2) | 204.25 | MRS | 15 |
| 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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