MC-0114
| Name | |||
|---|---|---|---|
| Unique ID | MC-0114 | ||
| Original ID | 30 (Wang et al., 2016) | ||
| Common Name | Dehydrocurvularin | ||
| Structure Representations | |||
| InchiKey | AVIRMQMUBGNCKS-RWCYGVJQSA-N | ||
| Isomeric SMILES | C[C@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 | ||
| SMILES (Ring) | C1=CCCCCOCCCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 22.12 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.66 | ||
| Molecule Descriptors | |||
| MW (Da) | 290.32 | NRotB | 0 |
| HBA | 5 | Kier Index (Φ) | 4.62 |
| HBD | 2 | AR | 0.00 |
| cLogP | 2.49 | Fsp3 | 0.38 |
| TPSA (Å2) | 83.83 | MRS | 12 |
| 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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