MC-4566
| Name | |||
|---|---|---|---|
| Unique ID | MC-4566 | ||
| Original ID | CHEMBL4542646 (Rescourio et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LHIKAJSPOXPDMX-FZJWRLMFSA-N | ||
| Isomeric SMILES | CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O | ||
| SMILES (Ring) | C1=CCCNCCCCC=CNCCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 2.1 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.68 | ||
| Molecule Descriptors | |||
| MW (Da) | 595.14 | NRotB | 1 |
| HBA | 6 | Kier Index (Φ) | 7.75 |
| HBD | 3 | AR | 0.19 |
| cLogP | 4.28 | Fsp3 | 0.52 |
| TPSA (Å2) | 110.54 | MRS | 16 |
| 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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