MC-3597
| Name | |||
|---|---|---|---|
| Unique ID | MC-3597 | ||
| Original ID | BRD-K51931209 (Over et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | HCYRYXOVPYSSBC-WWMYMODYSA-N | ||
| Isomeric SMILES | CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(CCC(F)(F)F)C[C@H]1C | ||
| SMILES (Ring) | C1CCNCCOCCCNC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 35.78 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.45 | ||
| Molecule Descriptors | |||
| MW (Da) | 561.63 | NRotB | 6 |
| HBA | 8 | Kier Index (Φ) | 9.31 |
| HBD | 1 | AR | 0.25 |
| cLogP | 2.98 | Fsp3 | 0.58 |
| TPSA (Å2) | 114.38 | 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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