MC-0099
| Name | |||
|---|---|---|---|
| Unique ID | MC-0099 | ||
| Original ID | cyclo-Pro-Thz-Phe-Oxz-Phe-Odz (Saunders et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | JDWRMRXSRTUVID-IAPMBRPYSA-N | ||
| Isomeric SMILES | CCC1c2nnc(o2)[C@H](Cc2ccccc2)NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H]2CCCN12 | ||
| SMILES (Ring) | C1=NCCNCC=NCCNCCOCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Minus_Log Papp | ||
| Value | 5.85±0.08 | ||
| Unit | |||
| Standardized Value | -5.85 | ||
| Molecule Descriptors | |||
| MW (Da) | 623.74 | NRotB | 5 |
| HBA | 10 | Kier Index (Φ) | 8.23 |
| HBD | 2 | AR | 0.33 |
| cLogP | 5.54 | Fsp3 | 0.33 |
| TPSA (Å2) | 139.28 | MRS | 18 |
| 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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