MC-3876
| Name | |||
|---|---|---|---|
| Unique ID | MC-3876 | ||
| Original ID | K-097 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MJAQIPGWEIDPAH-QTTNREMQSA-N | ||
| Isomeric SMILES | CO[C@H]1/C=C/C(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](Cl)[C@H](N(C)C)[C@H]1OC(C)=O | ||
| SMILES (Ring) | C1=CCCCCCCC=CCOCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 4.7 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.33 | ||
| Molecule Descriptors | |||
| MW (Da) | 741.36 | NRotB | 10 |
| HBA | 12 | Kier Index (Φ) | 17.74 |
| HBD | 0 | AR | 0.00 |
| cLogP | 4.68 | Fsp3 | 0.76 |
| TPSA (Å2) | 122.30 | 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; | |||
Back to MacroDB