MC-0112
| Name | |||
|---|---|---|---|
| Unique ID | MC-0112 | ||
| Original ID | 26 (Wang et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | NHYIYGXXMFLTMR-GBVBUYCNSA-N | ||
| Isomeric SMILES | COc1cc(O)c2c(c1)/C=C/CCCC(=O)CCC[C@H](C)OC2=O | ||
| SMILES (Ring) | C1=CCCCOCCCCCCCC1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 15.08 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.82 | ||
| Molecule Descriptors | |||
| MW (Da) | 332.40 | NRotB | 1 |
| HBA | 5 | Kier Index (Φ) | 6.41 |
| HBD | 1 | AR | 0.00 |
| cLogP | 3.88 | Fsp3 | 0.47 |
| TPSA (Å2) | 72.83 | MRS | 14 |
| 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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