MC-4163
| Name | |||
|---|---|---|---|
| Unique ID | MC-4163 | ||
| Original ID | CHEMBL3917415 (Giroud, Kuhn, et al., 2018) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XAPRSGPLBWSEHV-IBGZPJMESA-N | ||
| Isomeric SMILES | N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1 | ||
| SMILES (Ring) | C1=CCCNCCCOCCCCOC=C1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | ER | ||
| Value | 26 | ||
| Unit | |||
| Standardized Value | 26.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 521.92 | NRotB | 2 |
| HBA | 5 | Kier Index (Φ) | 7.31 |
| HBD | 2 | AR | 0.19 |
| cLogP | 4.42 | Fsp3 | 0.40 |
| TPSA (Å2) | 100.45 | MRS | 16 |
| 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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