MC-4716
| Name | |||
|---|---|---|---|
| Unique ID | MC-4716 | ||
| Original ID | 5 (Riu et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | IMTVHXNDNJQRQA-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(C)(C)OC(=O)N[C@H]1CCc2ccc(cc2)Oc2ccc(cc2NC(=O)c2ccccn2)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | ||
| SMILES (Ring) | C1=CCCCCNCCNCCC=CC=COC=C1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp BA | ||
| Value | 17.3 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.76 | ||
| Molecule Descriptors | |||
| MW (Da) | 677.76 | NRotB | 5 |
| HBA | 8 | Kier Index (Φ) | 11.22 |
| HBD | 4 | AR | 0.32 |
| cLogP | 4.03 | Fsp3 | 0.27 |
| TPSA (Å2) | 164.29 | MRS | 19 |
| 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; | |||
Back to Browse