MC-3530
| Name | |||
|---|---|---|---|
| Unique ID | MC-3530 | ||
| Original ID | BRD-K66726294 (Over et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZHQQFSMJQUXYLE-HFUDQEDQSA-N | ||
| Isomeric SMILES | O=C1C[C@@H](c2ccccc2)C(=O)N[C@H](c2ccc3c(c2)OCO3)C/C=C\C[C@@H](c2ccc(F)cc2)N1 | ||
| SMILES (Ring) | C1=CCCNCCCCNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 20.92 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.68 | ||
| Molecule Descriptors | |||
| MW (Da) | 486.54 | NRotB | 3 |
| HBA | 4 | Kier Index (Φ) | 6.98 |
| HBD | 2 | AR | 0.50 |
| cLogP | 5.09 | Fsp3 | 0.24 |
| TPSA (Å2) | 76.66 | 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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