MC-4031
| Name | |||
|---|---|---|---|
| Unique ID | MC-4031 | ||
| Original ID | CHEMBL3286828 (Johnson et al., 2014) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YNONWHZLPLWALE-GFCCVEGCSA-N | ||
| Isomeric SMILES | C[C@H]1Oc2nc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21 | ||
| SMILES (Ring) | C1=NCOCCCCNCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | ER | ||
| Value | 6.7 | ||
| Unit | |||
| Standardized Value | 6.70 | ||
| Molecule Descriptors | |||
| MW (Da) | 456.50 | NRotB | 1 |
| HBA | 7 | Kier Index (Φ) | 5.33 |
| HBD | 1 | AR | 0.25 |
| cLogP | 2.99 | Fsp3 | 0.23 |
| TPSA (Å2) | 115.48 | 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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