MC-4534
| Name | |||
|---|---|---|---|
| Unique ID | MC-4534 | ||
| Original ID | CHEMBL251310 (Lindsley et al., 2007) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | IJTWWZYQXGLRRX-QIKUIUABSA-N | ||
| Isomeric SMILES | C[C@@]1(N)Cc2ccc(F)c(c2)CC[C@H](c2ccc(F)cc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O | ||
| SMILES (Ring) | C1=CCCCOCC=CCCNCCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.05 | ||
| Molecule Descriptors | |||
| MW (Da) | 565.62 | NRotB | 2 |
| HBA | 5 | Kier Index (Φ) | 8.14 |
| HBD | 2 | AR | 0.19 |
| cLogP | 5.92 | Fsp3 | 0.21 |
| TPSA (Å2) | 105.21 | 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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