MC-3548
| Name | |||
|---|---|---|---|
| Unique ID | MC-3548 | ||
| Original ID | BRD-K17199993 (Over et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CBDRATZBWBLMRC-NMMYMHLASA-N | ||
| Isomeric SMILES | C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cn(nn2)CCCC1=O | ||
| SMILES (Ring) | C1=CNCCCCNCCCOC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 30.99 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.51 | ||
| Molecule Descriptors | |||
| MW (Da) | 540.69 | NRotB | 6 |
| HBA | 8 | Kier Index (Φ) | 9.48 |
| HBD | 2 | AR | 0.23 |
| cLogP | 3.70 | Fsp3 | 0.48 |
| TPSA (Å2) | 112.82 | 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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