MC-4529
| Name | |||
|---|---|---|---|
| Unique ID | MC-4529 | ||
| Original ID | CHEMBL4090962 (McCoull et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | GHUUAHYHOFNSRK-BCGROGQWSA-N | ||
| Isomeric SMILES | O=C1CCc2cc3cc(c2N1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3 | ||
| SMILES (Ring) | C1=CNC=CCOCC=CCOCCNC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 1.4 | ||
| Unit | |||
| Standardized Value | 1.40 | ||
| Molecule Descriptors | |||
| MW (Da) | 496.96 | NRotB | 1 |
| HBA | 9 | Kier Index (Φ) | 5.71 |
| HBD | 3 | AR | 0.00 |
| cLogP | 2.92 | Fsp3 | 0.38 |
| TPSA (Å2) | 113.25 | 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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