MC-1653
| Name | |||
|---|---|---|---|
| Unique ID | MC-1653 | ||
| Original ID | BAS_57264486 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | WSJBKXNRXKRXTM-VAWYXSNFSA-N | ||
| Isomeric SMILES | COCC(=O)N1CC(OC)C(O)C(O)COCCCCN(C(=O)/C=C/c2ccccc2F)C(CC(C)C)C1 | ||
| SMILES (Ring) | C1CCNCCNCCCCOCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -6.222 | ||
| Unit | |||
| Standardized Value | -6.22 | ||
| Molecule Descriptors | |||
| MW (Da) | 538.66 | NRotB | 7 |
| HBA | 7 | Kier Index (Φ) | 13.88 |
| HBD | 2 | AR | 0.00 |
| cLogP | 2.10 | Fsp3 | 0.64 |
| TPSA (Å2) | 108.77 | MRS | 14 |
| 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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