MC-4464
| Name | |||
|---|---|---|---|
| Unique ID | MC-4464 | ||
| Original ID | CHEMBL3114858 (Halland et al., 2014) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | HVNJFKHWGJHMOH-IDOMTICXSA-N | ||
| Isomeric SMILES | CCOC(=O)[C@@H]1Cc2cn(cn2)C/C=C/COc2ccc(Cl)c(c2)C(=O)N1 | ||
| SMILES (Ring) | C1=CNCC=CCOCC=CCNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp | ||
| Value | 20 | ||
| Unit | 10-7 cm/s | ||
| Standardized Value | -5.70 | ||
| Molecule Descriptors | |||
| MW (Da) | 389.84 | NRotB | 2 |
| HBA | 6 | Kier Index (Φ) | 6.13 |
| HBD | 1 | AR | 0.20 |
| cLogP | 2.39 | Fsp3 | 0.32 |
| TPSA (Å2) | 82.45 | 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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