MC-3397
| Name | |||
|---|---|---|---|
| Unique ID | MC-3397 | ||
| Original ID | CHEMBL5078020 (Begnini et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | VLECLGNJJVKOME-CYXNTTPDSA-N | ||
| Isomeric SMILES | CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3cc(C)c(C(=O)O)c(C)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O | ||
| SMILES (Ring) | C1CCSCCNCCCOC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.19 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.72 | ||
| Molecule Descriptors | |||
| MW (Da) | 638.74 | NRotB | 5 |
| HBA | 8 | Kier Index (Φ) | 10.53 |
| HBD | 3 | AR | 0.25 |
| cLogP | 2.14 | Fsp3 | 0.44 |
| TPSA (Å2) | 162.42 | MRS | 12 |
| 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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