MC-4659
| Name | |||
|---|---|---|---|
| Unique ID | MC-4659 | ||
| Original ID | 3 (Niu et al., 2024) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | VZQDFIKUYBSQRQ-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNCC1 | ||
| SMILES (Ring) | C1=NCNCCCCCCCOCCCN1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 5.7 | ||
| Unit | |||
| Standardized Value | 5.70 | ||
| Molecule Descriptors | |||
| MW (Da) | 463.63 | NRotB | 1 |
| HBA | 8 | Kier Index (Φ) | 6.85 |
| HBD | 3 | AR | 0.00 |
| cLogP | 3.40 | Fsp3 | 0.69 |
| TPSA (Å2) | 85.64 | MRS | 16 |
| 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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