MC-3638
| Name | |||
|---|---|---|---|
| Unique ID | MC-3638 | ||
| Original ID | BRD-K23622787 (Over et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | IBBKOCWLTCNYDG-UMLQYNHOSA-N | ||
| Isomeric SMILES | C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O | ||
| SMILES (Ring) | C1CCOCCCNCCCOCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 4.87 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.31 | ||
| Molecule Descriptors | |||
| MW (Da) | 714.84 | NRotB | 8 |
| HBA | 11 | Kier Index (Φ) | 11.75 |
| HBD | 3 | AR | 0.22 |
| cLogP | 3.91 | Fsp3 | 0.50 |
| TPSA (Å2) | 173.79 | 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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