MC-3955
| Name | |||
|---|---|---|---|
| Unique ID | MC-3955 | ||
| Original ID | T-288 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZVGNESXIJDCBKN-KFGPIHIUSA-N | ||
| Isomeric SMILES | CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/CC([C@@H](C)O)OC2=O)O[C@@H]1C | ||
| SMILES (Ring) | C1=CCCC=CCCC=CC=CCOCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0.48 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.32 | ||
| Molecule Descriptors | |||
| MW (Da) | 1058.05 | NRotB | 13 |
| HBA | 18 | Kier Index (Φ) | 22.37 |
| HBD | 7 | AR | 0.00 |
| cLogP | 6.23 | Fsp3 | 0.64 |
| TPSA (Å2) | 266.66 | MRS | 18 |
| 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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