MC-3546
| Name | |||
|---|---|---|---|
| Unique ID | MC-3546 | ||
| Original ID | BRD-K11795212 (Over et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XWZDMZHCRBPSEJ-WATLYSKOSA-N | ||
| Isomeric SMILES | C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)nc1 | ||
| SMILES (Ring) | C1=CNCCCCNCCCOC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA+Inh. | ||
| Value | 11.9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.92 | ||
| Molecule Descriptors | |||
| MW (Da) | 572.69 | NRotB | 8 |
| HBA | 10 | Kier Index (Φ) | 9.85 |
| HBD | 1 | AR | 0.23 |
| cLogP | 2.31 | Fsp3 | 0.48 |
| TPSA (Å2) | 139.98 | MRS | 13 |
| 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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