MC-3482
| Name | |||
|---|---|---|---|
| Unique ID | MC-3482 | ||
| Original ID | CHEMBL4173859 (Mackman et al., 2018) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XYFWWFSODFIAJL-MYOXEYIMSA-N | ||
| Isomeric SMILES | CO[C@@H]1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C | ||
| SMILES (Ring) | C1=CCC=CCCCNCCNCCNNCCOCC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 4.4 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.36 | ||
| Molecule Descriptors | |||
| MW (Da) | 579.70 | NRotB | 2 |
| HBA | 8 | Kier Index (Φ) | 9.95 |
| HBD | 3 | AR | 0.27 |
| cLogP | 2.66 | Fsp3 | 0.52 |
| TPSA (Å2) | 138.96 | MRS | 22 |
| 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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