MC-3312
| Name | |||
|---|---|---|---|
| Unique ID | MC-3312 | ||
| Original ID | BAS_52169800 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OAZJHXFNJUBAPM-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC1(C)NC(=O)CC(C(=O)NCc2ccc(CN3CCOCC3)cc2)NC(=O)c2ccccc2OCCCNC(=O)C(Cc2ccccc2)NC1=O | ||
| SMILES (Ring) | C1CNCCCOCCCNCCNCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -7.222 | ||
| Unit | |||
| Standardized Value | -7.22 | ||
| Molecule Descriptors | |||
| MW (Da) | 712.85 | NRotB | 7 |
| HBA | 8 | Kier Index (Φ) | 13.36 |
| HBD | 5 | AR | 0.67 |
| cLogP | 1.84 | Fsp3 | 0.41 |
| TPSA (Å2) | 167.20 | MRS | 18 |
| 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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