MC-3891
| Name | |||
|---|---|---|---|
| Unique ID | MC-3891 | ||
| Original ID | K-116 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XHBJIFWPXDSXAK-DMQXOACNSA-N | ||
| Isomeric SMILES | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCN(C)Cc2cn(CCNCc3ccccc3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO | ||
| SMILES (Ring) | C1=CCCCCCCCCCOCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.003 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -8.60 | ||
| Molecule Descriptors | |||
| MW (Da) | 827.08 | NRotB | 15 |
| HBA | 15 | Kier Index (Φ) | 19.29 |
| HBD | 5 | AR | 0.00 |
| cLogP | 2.72 | Fsp3 | 0.68 |
| TPSA (Å2) | 191.97 | 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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