MC-4714
| Name | |||
|---|---|---|---|
| Unique ID | MC-4714 | ||
| Original ID | 2 (Riu et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LQQIDKLEINYVLO-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(=O)Nc1cc2ccc1Oc1ccc(cc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC2=O | ||
| SMILES (Ring) | C1=CCCCNCCNCCC=CC=COC=C1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp BA | ||
| Value | 13.3 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.88 | ||
| Molecule Descriptors | |||
| MW (Da) | 600.67 | NRotB | 4 |
| HBA | 7 | Kier Index (Φ) | 9.99 |
| HBD | 4 | AR | 0.33 |
| cLogP | 3.91 | Fsp3 | 0.30 |
| TPSA (Å2) | 151.93 | MRS | 18 |
| 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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