MC-0102
| Name | |||
|---|---|---|---|
| Unique ID | MC-0102 | ||
| Original ID | 2 (Wang et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZHBOJLVEDXGKJV-WZESCKCNSA-N | ||
| Isomeric SMILES | CS[C@@H]1SC[C@@H]2C(=O)N(C)[C@H](C(C)C)C(=O)OC[C@H](NC(=O)Cc3ccc4nccnc4c3)C(=O)N[C@@H](C)C(=O)N(C)[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C | ||
| SMILES (Ring) | C1CNCCNCCSCCCNCCOC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 0.37 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.43 | ||
| Molecule Descriptors | |||
| MW (Da) | 1115.31 | NRotB | 8 |
| HBA | 18 | Kier Index (Φ) | 20.11 |
| HBD | 4 | AR | 0.53 |
| cLogP | 0.56 | Fsp3 | 0.50 |
| TPSA (Å2) | 352.40 | MRS | 17 |
| 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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