MC-3886
| Name | |||
|---|---|---|---|
| Unique ID | MC-3886 | ||
| Original ID | K-111 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ICTMUMAHPGAOKZ-JGNOUZIXSA-N | ||
| Isomeric SMILES | C#CCCCO/N=C1/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@H]1C | ||
| SMILES (Ring) | C1=CCCCCCCCCCOCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.32 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.50 | ||
| Molecule Descriptors | |||
| MW (Da) | 950.26 | NRotB | 16 |
| HBA | 16 | Kier Index (Φ) | 23.66 |
| HBD | 4 | AR | 0.00 |
| cLogP | 4.56 | Fsp3 | 0.84 |
| TPSA (Å2) | 190.67 | 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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