MC-0082
| Name | |||
|---|---|---|---|
| Unique ID | MC-0082 | ||
| Original ID | 63 (Pennington et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | DIIBEFRRSSRSPB-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC1COc2ccccc2C2CCC(CC2)OCC2C(NS(C)(=O)=O)CCCN12 | ||
| SMILES (Ring) | C1=COCCNCCOCCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | ER | ||
| Value | 0.75 | ||
| Unit | |||
| Standardized Value | 0.75 | ||
| Molecule Descriptors | |||
| MW (Da) | 422.59 | NRotB | 2 |
| HBA | 5 | Kier Index (Φ) | 6.49 |
| HBD | 1 | AR | 0.00 |
| cLogP | 2.89 | Fsp3 | 0.73 |
| TPSA (Å2) | 76.25 | 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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