MC-1000
| Name | |||
|---|---|---|---|
| Unique ID | MC-1000 | ||
| Original ID | BAS_51616052 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CCYGSDABCCLPFV-UHFFFAOYSA-N | ||
| Isomeric SMILES | Cc1ncsc1C(=O)N1CCCCN(C)C(=O)c2cc(Cl)ccc2OCCC1 | ||
| SMILES (Ring) | C1CCNCCCOCCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -5.629 | ||
| Unit | |||
| Standardized Value | -5.63 | ||
| Molecule Descriptors | |||
| MW (Da) | 421.95 | NRotB | 1 |
| HBA | 5 | Kier Index (Φ) | 6.91 |
| HBD | 0 | AR | 0.23 |
| cLogP | 3.88 | Fsp3 | 0.45 |
| TPSA (Å2) | 62.74 | 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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