MC-0941
| Name | |||
|---|---|---|---|
| Unique ID | MC-0941 | ||
| Original ID | BAS_52171405 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | DZVUSSHYIONVLJ-UHFFFAOYSA-N | ||
| Isomeric SMILES | CNc1ncc(CN2CCC3(CCCCOCC(C)NC(=O)C(CC(C)C)NC3=O)CC2)cn1 | ||
| SMILES (Ring) | C1CCCOCCNCCNCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -7.699 | ||
| Unit | |||
| Standardized Value | -7.70 | ||
| Molecule Descriptors | |||
| MW (Da) | 474.65 | NRotB | 5 |
| HBA | 7 | Kier Index (Φ) | 9.64 |
| HBD | 3 | AR | 0.46 |
| cLogP | 2.34 | Fsp3 | 0.76 |
| TPSA (Å2) | 108.48 | MRS | 13 |
| 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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