MC-3389
| Name | |||
|---|---|---|---|
| Unique ID | MC-3389 | ||
| Original ID | 19 (Spencer et al., 2020) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | HFMJOZBBMINJJK-UHFFFAOYSA-N | ||
| Isomeric SMILES | COc1ncc2cc1S(=O)(=O)NCCCN(C)Cc1ccc3c(c1)N2CCO3 | ||
| SMILES (Ring) | C1=CNCC=CSNCCCNCC1 | ||
| Permeability | |||
| Assay | Others | ||
| Endpoint | Papp | ||
| Value | 530 | ||
| Unit | nm/s | ||
| Standardized Value | -4.28 | ||
| Molecule Descriptors | |||
| MW (Da) | 404.49 | NRotB | 1 |
| HBA | 7 | Kier Index (Φ) | 5.13 |
| HBD | 1 | AR | 0.00 |
| cLogP | 1.74 | Fsp3 | 0.42 |
| TPSA (Å2) | 84.00 | MRS | 14 |
| 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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