MC-4185
| Name | |||
|---|---|---|---|
| Unique ID | MC-4185 | ||
| Original ID | CHEMBL403233 (Peng et al., 2010) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | FUCSLKWLLSEMDQ-MKYGIPPKSA-N | ||
| Isomeric SMILES | O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@@H]21 | ||
| SMILES (Ring) | C1=CCCCCNCCCCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp | ||
| Value | 0.87 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.06 | ||
| Molecule Descriptors | |||
| MW (Da) | 548.78 | NRotB | 1 |
| HBA | 4 | Kier Index (Φ) | 6.46 |
| HBD | 2 | AR | 0.00 |
| cLogP | 6.86 | Fsp3 | 0.53 |
| TPSA (Å2) | 55.39 | MRS | 13 |
| 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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