MC-4004
| Name | |||
|---|---|---|---|
| Unique ID | MC-4004 | ||
| Original ID | CHEMBL258734 (Jiang et al., 2014) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZVTDLPBHTSMEJZ-JSZLBQEHSA-N | ||
| Isomeric SMILES | CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O | ||
| SMILES (Ring) | C1=CCCNCCNCCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 2 | ||
| Unit | |||
| Standardized Value | 2.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 731.84 | NRotB | 5 |
| HBA | 9 | Kier Index (Φ) | 10.09 |
| HBD | 3 | AR | 0.40 |
| cLogP | 3.14 | Fsp3 | 0.63 |
| TPSA (Å2) | 180.52 | MRS | 15 |
| 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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