MC-0042
| Name | |||
|---|---|---|---|
| Unique ID | MC-0042 | ||
| Original ID | 2 (Lücking et al., 2017) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | IZBAAOQQNIONEJ-UHFFFAOYSA-N | ||
| Isomeric SMILES | CS(=N)(Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2)=NCCCO | ||
| SMILES (Ring) | C1=CCNC=NCOCCCOCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 229.3 | ||
| Unit | nm/s | ||
| Standardized Value | -4.64 | ||
| Molecule Descriptors | |||
| MW (Da) | 503.58 | NRotB | 5 |
| HBA | 8 | Kier Index (Φ) | 7.76 |
| HBD | 3 | AR | 0.00 |
| cLogP | 4.94 | Fsp3 | 0.33 |
| TPSA (Å2) | 112.71 | 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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