MC-3529
| Name | |||
|---|---|---|---|
| Unique ID | MC-3529 | ||
| Original ID | BRD-K79492970 (Over et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | CFODPRKADBMMNE-ZZXNIMNRSA-N | ||
| Isomeric SMILES | COc1ccc([C@@H]2C/C=C\C[C@@H](c3ccc4c(c3)OCO4)NC(=O)[C@@H](c3ccccc3)CC(=O)N2)c(OC)c1 | ||
| SMILES (Ring) | C1=CCCNCCCCNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 0.69 | ||
| Unit | |||
| Standardized Value | 0.69 | ||
| Molecule Descriptors | |||
| MW (Da) | 528.60 | NRotB | 5 |
| HBA | 6 | Kier Index (Φ) | 8.01 |
| HBD | 2 | AR | 0.50 |
| cLogP | 4.97 | Fsp3 | 0.29 |
| TPSA (Å2) | 95.12 | 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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