MC-0081
| Name | |||
|---|---|---|---|
| Unique ID | MC-0081 | ||
| Original ID | 61 (Pennington et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ABJLHLNYAKHFHZ-UHFFFAOYSA-N | ||
| Isomeric SMILES | CS(=O)(=O)NC1CCCN2CCOc3ccc(Cl)cc3C3CCC(CC3)OCC12 | ||
| SMILES (Ring) | C1CCCOCCNCCOCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | ER | ||
| Value | 5.5 | ||
| Unit | |||
| Standardized Value | 5.50 | ||
| Molecule Descriptors | |||
| MW (Da) | 443.01 | NRotB | 2 |
| HBA | 5 | Kier Index (Φ) | 6.71 |
| HBD | 1 | AR | 0.00 |
| cLogP | 3.16 | Fsp3 | 0.71 |
| TPSA (Å2) | 67.87 | 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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