MC-4460
| Name | |||
|---|---|---|---|
| Unique ID | MC-4460 | ||
| Original ID | CHEMBL3976650 (Ladziata et al., 2016) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LJSZVFIKRIQYIT-WENCNXQZSA-N | ||
| Isomeric SMILES | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 | ||
| SMILES (Ring) | C1=CCCNCC=CCNCOCCC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 93 | ||
| Unit | nm/s | ||
| Standardized Value | -5.03 | ||
| Molecule Descriptors | |||
| MW (Da) | 549.68 | NRotB | 3 |
| HBA | 6 | Kier Index (Φ) | 6.99 |
| HBD | 3 | AR | 0.38 |
| cLogP | 6.48 | Fsp3 | 0.30 |
| TPSA (Å2) | 109.58 | 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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