MC-4398
| Name | |||
|---|---|---|---|
| Unique ID | MC-4398 | ||
| Original ID | CHEMBL5198102 (Zhang et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NAYQAUAODZVWHY-UIOOFZCWSA-N | ||
| Isomeric SMILES | CC1(C)Cc2cccc(c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O | ||
| SMILES (Ring) | C1=CCOCCCCCNCCNCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | ER | ||
| Value | 11 | ||
| Unit | |||
| Standardized Value | 11.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 542.72 | NRotB | 5 |
| HBA | 6 | Kier Index (Φ) | 10.62 |
| HBD | 3 | AR | 0.38 |
| cLogP | 2.57 | Fsp3 | 0.70 |
| TPSA (Å2) | 109.00 | 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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