MC-4240
| Name | |||
|---|---|---|---|
| Unique ID | MC-4240 | ||
| Original ID | CHEMBL4286522 (Basit et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ASQDMAQHZGURLM-GFCCVEGCSA-O | ||
| Isomeric SMILES | Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2 | ||
| SMILES (Ring) | C1=COCCCCNCCCC1 | ||
| Permeability | |||
| Assay | RRCK | ||
| Endpoint | Papp BA | ||
| Value | 28.3 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.55 | ||
| Molecule Descriptors | |||
| MW (Da) | 396.45 | NRotB | 0 |
| HBA | 4 | Kier Index (Φ) | 4.49 |
| HBD | 2 | AR | 0.25 |
| cLogP | 2.66 | Fsp3 | 0.29 |
| TPSA (Å2) | 88.12 | 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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