MC-4530
| Name | |||
|---|---|---|---|
| Unique ID | MC-4530 | ||
| Original ID | CHEMBL2042439 (McGowan et al., 2012) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | RRJASEKAQIQCPY-QHHAFSJGSA-N | ||
| Isomeric SMILES | O=C1Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS(=O)(=O)C/C=C/CCN1 | ||
| SMILES (Ring) | C1=CCSNCCC=CNCCNCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp AB | ||
| Value | 1 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 495.60 | NRotB | 2 |
| HBA | 6 | Kier Index (Φ) | 6.51 |
| HBD | 2 | AR | 0.40 |
| cLogP | 4.08 | Fsp3 | 0.38 |
| TPSA (Å2) | 110.41 | MRS | 15 |
| 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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