MC-3780
| Name | |||
|---|---|---|---|
| Unique ID | MC-3780 | ||
| Original ID | HU9-035 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | JIJFYDYTHAYNCF-QHUJFYLQSA-N | ||
| Isomeric SMILES | CCCCCCCCCCN[C@@H](Cc1ccccc1Br)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O | ||
| SMILES (Ring) | C1=CCCNCC=CCNCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -9999.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 617.67 | NRotB | 15 |
| HBA | 4 | Kier Index (Φ) | 16.54 |
| HBD | 4 | AR | 0.50 |
| cLogP | 5.35 | Fsp3 | 0.59 |
| TPSA (Å2) | 99.33 | 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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