MC-3499
| Name | |||
|---|---|---|---|
| Unique ID | MC-3499 | ||
| Original ID | BRD-K45409613 (Over et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XYLRKRISJMFHFX-IXXBJLTKSA-N | ||
| Isomeric SMILES | CO[C@@H]1CN(C)C(=O)c2cccc(C#N)c2OC[C@H]2O[C@@H](CC[C@H]2OC)CCN(C)C(=O)[C@@H]1C | ||
| SMILES (Ring) | C1CCNCCCOCCOCCCNC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA+Inh. | ||
| Value | 7.79 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.11 | ||
| Molecule Descriptors | |||
| MW (Da) | 473.57 | NRotB | 2 |
| HBA | 7 | Kier Index (Φ) | 8.89 |
| HBD | 0 | AR | 0.38 |
| cLogP | 2.08 | Fsp3 | 0.64 |
| TPSA (Å2) | 101.33 | 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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