MC-4751
| Name | |||
|---|---|---|---|
| Unique ID | MC-4751 | ||
| Original ID | GB3 (Lueschet al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MEQVKCOWKYRNRX-YGTGSIHKSA-N | ||
| Isomeric SMILES | C=C1NC(=O)[C@H](C)N(O)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)OC(=O)[C@@H]2C[C@H](C)CN2C1=O | ||
| SMILES (Ring) | C1CNCCNCCOCCNCCN1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 6.2 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.21 | ||
| Molecule Descriptors | |||
| MW (Da) | 467.48 | NRotB | 2 |
| HBA | 8 | Kier Index (Φ) | 7.80 |
| HBD | 3 | AR | 0.70 |
| cLogP | -1.89 | Fsp3 | 0.60 |
| TPSA (Å2) | 179.65 | MRS | 15 |
| 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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