MC-4461
| Name | |||
|---|---|---|---|
| Unique ID | MC-4461 | ||
| Original ID | CHEMBL3120300 (Rosenquist et al., 2014) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ILIOGFZNQXRWIF-RWIOUYFBSA-N | ||
| Isomeric SMILES | CCc1cnc(-c2ccc(C)cc2NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)s1 | ||
| SMILES (Ring) | C1=CCCNCCCCNCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 15 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.82 | ||
| Molecule Descriptors | |||
| MW (Da) | 697.88 | NRotB | 7 |
| HBA | 9 | Kier Index (Φ) | 9.67 |
| HBD | 3 | AR | 0.43 |
| cLogP | 4.31 | Fsp3 | 0.56 |
| TPSA (Å2) | 163.87 | MRS | 14 |
| 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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