MC-0033
| Name | |||
|---|---|---|---|
| Unique ID | MC-0033 | ||
| Original ID | 1 (Lücking et al., 2015) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZEZIPBFAGNLJGF-UHFFFAOYSA-N | ||
| Isomeric SMILES | CS(=N)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2 | ||
| SMILES (Ring) | C1=CNC=NCCCOCCCCOC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 196.6 | ||
| Unit | nm/s | ||
| Standardized Value | -4.71 | ||
| Molecule Descriptors | |||
| MW (Da) | 460.51 | NRotB | 2 |
| HBA | 7 | Kier Index (Φ) | 6.22 |
| HBD | 2 | AR | 0.00 |
| cLogP | 4.89 | Fsp3 | 0.27 |
| TPSA (Å2) | 97.19 | 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; | |||
Back to MacroDB