MC-0031
| Name | |||
|---|---|---|---|
| Unique ID | MC-0031 | ||
| Original ID | CHEMBL506378 (Vendeville et al., 2008) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | TUCCGBYIAGIEQH-JQCZDYRQSA-N | ||
| Isomeric SMILES | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1 | ||
| SMILES (Ring) | C1=CCCNCCNCNCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 30 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.52 | ||
| Molecule Descriptors | |||
| MW (Da) | 750.94 | NRotB | 8 |
| HBA | 10 | Kier Index (Φ) | 9.70 |
| HBD | 3 | AR | 0.60 |
| cLogP | 5.02 | Fsp3 | 0.54 |
| TPSA (Å2) | 168.92 | 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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