MC-4356
| Name | |||
|---|---|---|---|
| Unique ID | MC-4356 | ||
| Original ID | CHEMBL508781 (Hostalkova et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LFFQVHXIFJLJSP-IZLXSDGUSA-N | ||
| Isomeric SMILES | COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4 | ||
| SMILES (Ring) | C1=CCCCCOC=CCCCCC=COC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 1.8 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.74 | ||
| Molecule Descriptors | |||
| MW (Da) | 594.71 | NRotB | 2 |
| HBA | 8 | Kier Index (Φ) | 7.26 |
| HBD | 2 | AR | 0.00 |
| cLogP | 6.56 | Fsp3 | 0.33 |
| TPSA (Å2) | 83.86 | MRS | 18 |
| 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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