MC-0101
| Name | |||
|---|---|---|---|
| Unique ID | MC-0101 | ||
| Original ID | 1 (Wang et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | QGGFZZLFKABGNL-MOISJGEISA-N | ||
| Isomeric SMILES | C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 | ||
| SMILES (Ring) | C1=CC=CCCC=CC=CCCCCOCCCCCCCCCCCCCOCCCC=CC=C1 | ||
| Permeability | |||
| Assay | MDCK | ||
| Endpoint | Papp AB | ||
| Value | 0.1 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -7.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 926.11 | NRotB | 3 |
| HBA | 17 | Kier Index (Φ) | 23.83 |
| HBD | 12 | AR | 0.00 |
| cLogP | 0.94 | Fsp3 | 0.70 |
| TPSA (Å2) | 319.61 | MRS | 36 |
| 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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