MC-4466
| Name | |||
|---|---|---|---|
| Unique ID | MC-4466 | ||
| Original ID | CHEMBL3699175 (Fang et al., 2020) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | BNKJNEZXZHRTHJ-GGRGIUQZSA-N | ||
| Isomeric SMILES | CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2N1 | ||
| SMILES (Ring) | C1=NCCCNCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 133 | ||
| Unit | nm/s | ||
| Standardized Value | -4.88 | ||
| Molecule Descriptors | |||
| MW (Da) | 634.10 | NRotB | 7 |
| HBA | 11 | Kier Index (Φ) | 10.04 |
| HBD | 4 | AR | 0.00 |
| cLogP | 4.67 | Fsp3 | 0.30 |
| TPSA (Å2) | 178.04 | 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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