MC-4914
| Name | |||
|---|---|---|---|
| Unique ID | MC-4914 | ||
| Original ID | 5a (Carzaniga et al, 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | JMUDQLDPKRGFMV-UHFFFAOYSA-N | ||
| Isomeric SMILES | Cn1cc2c3nc(ncc31)Nc1cnn(c1)CCCNCCOc1ccc-2cc1 | ||
| SMILES (Ring) | C1=CCCN=CNC=CNCCCNCCOC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 242 ± 72 | ||
| Unit | nm/s | ||
| Standardized Value | -4.62 | ||
| Molecule Descriptors | |||
| MW (Da) | 389.46 | NRotB | 0 |
| HBA | 8 | Kier Index (Φ) | 4.61 |
| HBD | 2 | AR | 0.00 |
| cLogP | 2.95 | Fsp3 | 0.29 |
| TPSA (Å2) | 81.82 | MRS | 19 |
| 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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