MC-4932
| Name | |||
|---|---|---|---|
| Unique ID | MC-4932 | ||
| Original ID | 10d (Sultan et al., 2025) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OKTADVMQRPFNNV-XEYHTVAQSA-N | ||
| Isomeric SMILES | CCCCOC(=O)/C(CCC=C(C)C)=C1\[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1C[C@H]1OCCCCCOCCOCCOCCOCCO[C@@H]3CC[C@@]4(C)C(CC[C@@]2(C)[C@@H]14)[C@@H]3C | ||
| SMILES (Ring) | C1CCCOCCOCCOCCOCCOCCCCCOCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp | ||
| Value | 1.03 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.99 | ||
| Molecule Descriptors | |||
| MW (Da) | 817.16 | NRotB | 8 |
| HBA | 10 | Kier Index (Φ) | 18.18 |
| HBD | 0 | AR | 0.00 |
| cLogP | 9.22 | Fsp3 | 0.88 |
| TPSA (Å2) | 107.98 | MRS | 25 |
| 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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