MC-4561
| Name | |||
|---|---|---|---|
| Unique ID | MC-4561 | ||
| Original ID | CHEMBL235854 (Moore et al., 2007) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | QMGASVJSBNQBAN-SNSSHHSLSA-N | ||
| Isomeric SMILES | CN(c1cc2cc(n1)CCC(c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O | ||
| SMILES (Ring) | C1=CCCCOCC=CCCCCCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | ER | ||
| Value | 0.4 | ||
| Unit | |||
| Standardized Value | 0.40 | ||
| Molecule Descriptors | |||
| MW (Da) | 521.68 | NRotB | 3 |
| HBA | 6 | Kier Index (Φ) | 7.99 |
| HBD | 1 | AR | 0.00 |
| cLogP | 4.14 | Fsp3 | 0.38 |
| TPSA (Å2) | 102.59 | 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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