MC-0442
| Name | |||
|---|---|---|---|
| Unique ID | MC-0442 | ||
| Original ID | BAS_52171411 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XMJAOSBQBGDUBW-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(C)CC1NC(=O)C2(CCCCOCC(C)NC1=O)CCN(Cc1cnc3ccccc3c1)CC2 | ||
| SMILES (Ring) | C1CCCOCCNCCNCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -5.296 | ||
| Unit | |||
| Standardized Value | -5.30 | ||
| Molecule Descriptors | |||
| MW (Da) | 494.68 | NRotB | 4 |
| HBA | 5 | Kier Index (Φ) | 8.96 |
| HBD | 2 | AR | 0.46 |
| cLogP | 4.05 | Fsp3 | 0.62 |
| TPSA (Å2) | 83.56 | 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; | |||
Back to MacroDB