MC-4567
| Name | |||
|---|---|---|---|
| Unique ID | MC-4567 | ||
| Original ID | CHEMBL4577379 (Rescourio et al., 2019) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LKTGXIUOAGUWFH-GBIPVCRUSA-N | ||
| Isomeric SMILES | CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3 | ||
| SMILES (Ring) | C1=CCCNCCCC=CCNCCCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 4.5 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.35 | ||
| Molecule Descriptors | |||
| MW (Da) | 609.16 | NRotB | 2 |
| HBA | 6 | Kier Index (Φ) | 8.22 |
| HBD | 2 | AR | 0.19 |
| cLogP | 4.94 | Fsp3 | 0.53 |
| TPSA (Å2) | 99.54 | 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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