MC-4335
| Name | |||
|---|---|---|---|
| Unique ID | MC-4335 | ||
| Original ID | CHEMBL5070835 (Liu et al., 2021) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | SHRNMJSKKQHLKT-OAHLLOKOSA-N | ||
| Isomeric SMILES | O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2 | ||
| SMILES (Ring) | C1=CN=CNCCCOCCNC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 9.5 | ||
| Unit | |||
| Standardized Value | 9.50 | ||
| Molecule Descriptors | |||
| MW (Da) | 409.42 | NRotB | 0 |
| HBA | 8 | Kier Index (Φ) | 3.73 |
| HBD | 2 | AR | 0.23 |
| cLogP | 1.07 | Fsp3 | 0.40 |
| TPSA (Å2) | 96.68 | MRS | 13 |
| 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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