MC-3914
| Name | |||
|---|---|---|---|
| Unique ID | MC-3914 | ||
| Original ID | K-143 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | UGSGHHXIPUAOBJ-ZWKZCDPOSA-N | ||
| Isomeric SMILES | CO[C@H]1C[C@H]2C=C[C@H]3C[C@H]4O[C@]2(/C(C)=C/[C@H]2COC(=O)CCC5=C(/C=C/OC[C@@H](O)[C@H]2OC1=O)C(=O)OC5=O)[C@@H]3[C@H](O)[C@H]4C | ||
| SMILES (Ring) | C1=CCCCOCCCCCOC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -9999.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 614.64 | NRotB | 1 |
| HBA | 12 | Kier Index (Φ) | 8.29 |
| HBD | 2 | AR | 0.00 |
| cLogP | 1.44 | Fsp3 | 0.62 |
| TPSA (Å2) | 164.12 | MRS | 14 |
| 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 Browse