MC-4509
| Name | |||
|---|---|---|---|
| Unique ID | MC-4509 | ||
| Original ID | CHEMBL3120771 (Moreau et al., 2014) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | RJAHNLSLGTUPLH-UXXJNTESSA-N | ||
| Isomeric SMILES | COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)c(C)c2n1 | ||
| SMILES (Ring) | C1=CCCNCCNCCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 3.5 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.46 | ||
| Molecule Descriptors | |||
| MW (Da) | 769.92 | NRotB | 8 |
| HBA | 11 | Kier Index (Φ) | 11.05 |
| HBD | 3 | AR | 0.40 |
| cLogP | 3.81 | Fsp3 | 0.61 |
| TPSA (Å2) | 199.94 | 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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