MC-3948
| Name | |||
|---|---|---|---|
| Unique ID | MC-3948 | ||
| Original ID | T-084 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | HKVAMNSJSFKALM-GKUWKFKPSA-N | ||
| Isomeric SMILES | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | ||
| SMILES (Ring) | C1=CC=CCCCOCCCNCCOCCCCC=CCCCCCCC=C1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -9999.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 958.24 | NRotB | 9 |
| HBA | 14 | Kier Index (Φ) | 22.92 |
| HBD | 3 | AR | 0.10 |
| cLogP | 6.20 | Fsp3 | 0.76 |
| TPSA (Å2) | 204.66 | MRS | 29 |
| 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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