MC-4428
| Name | |||
|---|---|---|---|
| Unique ID | MC-4428 | ||
| Original ID | CHEMBL595267 (Lerchner et al., 2010) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ULGBSRGDBHJMRG-IOWSJCHKSA-N | ||
| Isomeric SMILES | COCc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O | ||
| SMILES (Ring) | C1=CCOCCCCOCC=CCNCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 4.9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.31 | ||
| Molecule Descriptors | |||
| MW (Da) | 573.73 | NRotB | 8 |
| HBA | 7 | Kier Index (Φ) | 9.77 |
| HBD | 3 | AR | 0.19 |
| cLogP | 4.88 | Fsp3 | 0.47 |
| TPSA (Å2) | 101.94 | 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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