MC-3825
| Name | |||
|---|---|---|---|
| Unique ID | MC-3825 | ||
| Original ID | K-012 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | QLPULGXJDJSEOX-UHFFFAOYSA-N | ||
| Isomeric SMILES | C#CCCCNC(=O)OC1C(C)N(C)CC(C)CC(C)(O)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(=O)OC(CC)C1(C)O | ||
| SMILES (Ring) | C1CCCCNCCCCOCCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.001 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -9.14 | ||
| Molecule Descriptors | |||
| MW (Da) | 858.12 | NRotB | 11 |
| HBA | 15 | Kier Index (Φ) | 19.12 |
| HBD | 5 | AR | 0.00 |
| cLogP | 3.05 | Fsp3 | 0.91 |
| TPSA (Å2) | 198.18 | 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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