MC-3990
| Name | |||
|---|---|---|---|
| Unique ID | MC-3990 | ||
| Original ID | CHEMBL2181088 (William et al., 2011) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZLRQBYKTDVAMPK-UHFFFAOYSA-N | ||
| Isomeric SMILES | Cc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2 | ||
| SMILES (Ring) | C1=CCOCC=CCOCC=CCNCN=CC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 16.8 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.78 | ||
| Molecule Descriptors | |||
| MW (Da) | 486.62 | NRotB | 4 |
| HBA | 7 | Kier Index (Φ) | 8.23 |
| HBD | 1 | AR | 0.00 |
| cLogP | 5.27 | Fsp3 | 0.38 |
| TPSA (Å2) | 68.74 | 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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