MC-4028
| Name | |||
|---|---|---|---|
| Unique ID | MC-4028 | ||
| Original ID | CHEMBL3286825 (Johnson et al., 2014) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | WIMIQKULKCAFMS-LLVKDONJSA-N | ||
| Isomeric SMILES | COc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2 | ||
| SMILES (Ring) | C1=CCNCCCCOC=CC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | ER | ||
| Value | 2.8 | ||
| Unit | |||
| Standardized Value | 2.80 | ||
| Molecule Descriptors | |||
| MW (Da) | 411.44 | NRotB | 1 |
| HBA | 7 | Kier Index (Φ) | 4.81 |
| HBD | 1 | AR | 0.25 |
| cLogP | 2.94 | Fsp3 | 0.29 |
| TPSA (Å2) | 95.50 | MRS | 12 |
| 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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