MC-4681
| Name | |||
|---|---|---|---|
| Unique ID | MC-4681 | ||
| Original ID | 3 (Pota et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | HXOLIZMRIDAGHO-UHFFFAOYSA-N | ||
| Isomeric SMILES | Oc1cc2nc(c1)CNCCNCCNC2 | ||
| SMILES (Ring) | C1=NCCNCCNCCNC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 0.6 | ||
| Unit | |||
| Standardized Value | 0.60 | ||
| Molecule Descriptors | |||
| MW (Da) | 222.29 | NRotB | 0 |
| HBA | 5 | Kier Index (Φ) | 4.10 |
| HBD | 4 | AR | 0.00 |
| cLogP | -0.45 | Fsp3 | 0.69 |
| TPSA (Å2) | 68.68 | 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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