MC-4211
| Name | |||
|---|---|---|---|
| Unique ID | MC-4211 | ||
| Original ID | CHEMBL4089651 (Wang et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | VQUNBKUXJFPQGY-UHFFFAOYSA-N | ||
| Isomeric SMILES | Cn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ccc(CS(C)(=O)=O)cc1-2 | ||
| SMILES (Ring) | C1CCCOCCCCOCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 9.2 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.04 | ||
| Molecule Descriptors | |||
| MW (Da) | 473.98 | NRotB | 2 |
| HBA | 6 | Kier Index (Φ) | 6.31 |
| HBD | 0 | AR | 0.00 |
| cLogP | 4.76 | Fsp3 | 0.29 |
| TPSA (Å2) | 74.60 | MRS | 12 |
| 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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