MC-0013
| Name | |||
|---|---|---|---|
| Unique ID | MC-0013 | ||
| Original ID | 1505 (Hoveyda et al., 2011) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | UHGHSBAHYKRNMA-NJUGWKPBSA-N | ||
| Isomeric SMILES | CC[C@@H]1CCc2ccc(F)cc2OCCN[C@@H](C(C)C)C(=O)N(C)C(C(C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1 | ||
| SMILES (Ring) | C1CCNCCNCCNCCNCCOCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 0.091 | ||
| Unit | 106 cm/s | ||
| Standardized Value | -7.04 | ||
| Molecule Descriptors | |||
| MW (Da) | 623.77 | NRotB | 5 |
| HBA | 6 | Kier Index (Φ) | 11.58 |
| HBD | 5 | AR | 0.50 |
| cLogP | 3.08 | Fsp3 | 0.50 |
| TPSA (Å2) | 135.79 | MRS | 18 |
| 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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