MC-4446
| Name | |||
|---|---|---|---|
| Unique ID | MC-4446 | ||
| Original ID | CHEMBL269732 (Lin et al., 2011) | ||
| Common Name | Tacrolimus | ||
| Structure Representations | |||
| InchiKey | QJJXYPPXXYFBGM-LFZNUXCKSA-N | ||
| Isomeric SMILES | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | ||
| SMILES (Ring) | C1=CCCCCCOCCCNCCOCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 3.6 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.44 | ||
| Molecule Descriptors | |||
| MW (Da) | 804.03 | NRotB | 7 |
| HBA | 12 | Kier Index (Φ) | 17.24 |
| HBD | 3 | AR | 0.14 |
| cLogP | 4.64 | Fsp3 | 0.77 |
| TPSA (Å2) | 178.36 | MRS | 21 |
| 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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