MC-3361
| Name | |||
|---|---|---|---|
| Unique ID | MC-3361 | ||
| Original ID | BAS_52109568 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NGTWXXKXKCYUMD-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(C)C1NC(=O)C(CCC(N)=O)NC(=O)CC(C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCNC1=O | ||
| SMILES (Ring) | C1=COCCNCCNCCNCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -7.155 | ||
| Unit | |||
| Standardized Value | -7.16 | ||
| Molecule Descriptors | |||
| MW (Da) | 693.80 | NRotB | 9 |
| HBA | 9 | Kier Index (Φ) | 14.11 |
| HBD | 6 | AR | 0.71 |
| cLogP | -0.28 | Fsp3 | 0.49 |
| TPSA (Å2) | 210.29 | MRS | 17 |
| 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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