MC-4731
| Name | |||
|---|---|---|---|
| Unique ID | MC-4731 | ||
| Original ID | 13 (Lu et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XDSHGIGIKRXBCF-UHFFFAOYSA-N | ||
| Isomeric SMILES | CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O | ||
| SMILES (Ring) | C1=CCCNCCCCNCCCNCN=CCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp | ||
| Value | 3.69 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.43 | ||
| Molecule Descriptors | |||
| MW (Da) | 598.56 | NRotB | 1 |
| HBA | 7 | Kier Index (Φ) | 7.43 |
| HBD | 2 | AR | 0.16 |
| cLogP | 4.37 | Fsp3 | 0.73 |
| TPSA (Å2) | 89.40 | 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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