MC-3917
| Name | |||
|---|---|---|---|
| Unique ID | MC-3917 | ||
| Original ID | K-147 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZJZOPNINWIGNQW-ZQSCUNGLSA-N | ||
| Isomeric SMILES | CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@H]3C(=O)N(O)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N(O)[C@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1C | ||
| SMILES (Ring) | C1CNCCNCCNCCNCCNCCOC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 4.4 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.36 | ||
| Molecule Descriptors | |||
| MW (Da) | 840.97 | NRotB | 7 |
| HBA | 15 | Kier Index (Φ) | 15.84 |
| HBD | 8 | AR | 0.63 |
| cLogP | -0.94 | Fsp3 | 0.82 |
| TPSA (Å2) | 279.95 | MRS | 19 |
| 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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