MC-4492
| Name | |||
|---|---|---|---|
| Unique ID | MC-4492 | ||
| Original ID | CHEMBL4476061 (Corte et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | VQIDKPNXKOFWLR-HXOBKFHXSA-N | ||
| Isomeric SMILES | Clc1cccc(-n2ncc(c2)C(=O)N[C@H]2CCC[C@@H](C)C(=O)Nc3cc(NC(OC)=O)ccc3-c3cc2ncc3)c1F | ||
| SMILES (Ring) | C1=CCCNCCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 561 | ||
| Unit | nm/s | ||
| Standardized Value | -4.25 | ||
| Molecule Descriptors | |||
| MW (Da) | 591.04 | NRotB | 4 |
| HBA | 7 | Kier Index (Φ) | 8.48 |
| HBD | 3 | AR | 0.25 |
| cLogP | 6.13 | Fsp3 | 0.23 |
| TPSA (Å2) | 127.24 | 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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