MC-3949
| Name | |||
|---|---|---|---|
| Unique ID | MC-3949 | ||
| Original ID | T-086 (Miyachi et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | MYPYJXKWCTUITO-LYRMYLQWSA-N | ||
| Isomeric SMILES | Clc1c2Oc3cc4[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC)CC(C)C)[C@H](O)c(c1)cc2)CC(=O)N)C(=O)N[C@@H]1c2cc(-c5c(cc(O)cc5O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)c1cc(Cl)c(Oc(c4)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@](N)(C3)C)cc1)C(O)=O)c(O)cc2 | ||
| SMILES (Ring) | 0 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 0 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -9999.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 1485.73 | NRotB | 13 |
| HBA | 25 | Kier Index (Φ) | 23.75 |
| HBD | 19 | AR | 0.38 |
| cLogP | 0.53 | Fsp3 | 0.42 |
| TPSA (Å2) | 530.49 | 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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