MC-3816
| Name | |||
|---|---|---|---|
| Unique ID | MC-3816 | ||
| Original ID | K-002 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | REZMMXFHISZJBY-UHFFFAOYSA-N | ||
| Isomeric SMILES | CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)NCc3cn(CCCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O | ||
| SMILES (Ring) | C1CCCCNCCCCOCCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.022 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -7.66 | ||
| Molecule Descriptors | |||
| MW (Da) | 1258.54 | NRotB | 18 |
| HBA | 23 | Kier Index (Φ) | 22.70 |
| HBD | 6 | AR | 0.00 |
| cLogP | 4.52 | Fsp3 | 0.78 |
| TPSA (Å2) | 294.67 | 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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