MC-3859
| Name | |||
|---|---|---|---|
| Unique ID | MC-3859 | ||
| Original ID | K-058 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | BQHIDAKEZZKVNS-UNNMYVBCSA-N | ||
| Isomeric SMILES | CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](OC(C)=O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](OC(C)=O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](OC(C)=O)[C@@H]1C | ||
| SMILES (Ring) | C1=CCCC=CCCCCOCCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -9999.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 1017.22 | NRotB | 11 |
| HBA | 18 | Kier Index (Φ) | 18.37 |
| HBD | 1 | AR | 0.00 |
| cLogP | 6.28 | Fsp3 | 0.78 |
| TPSA (Å2) | 208.50 | 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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