MC-3181
| Name | |||
|---|---|---|---|
| Unique ID | MC-3181 | ||
| Original ID | BAS_51570488 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | PKXWVOIBOTVHSI-AATRIKPKSA-N | ||
| Isomeric SMILES | CC(C)c1nnc(NC(=O)CN2CCOC3(C/C=C/Cc4ccccc4OCCNC3=O)C2)s1 | ||
| SMILES (Ring) | C1=CCCCOCCNCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -5.099 | ||
| Unit | |||
| Standardized Value | -5.10 | ||
| Molecule Descriptors | |||
| MW (Da) | 485.61 | NRotB | 4 |
| HBA | 8 | Kier Index (Φ) | 7.92 |
| HBD | 2 | AR | 0.25 |
| cLogP | 2.37 | Fsp3 | 0.50 |
| TPSA (Å2) | 105.68 | 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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