MC-3991
| Name | |||
|---|---|---|---|
| Unique ID | MC-3991 | ||
| Original ID | CHEMBL2181313 (William et al., 2011) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | HLNMMXYNDBSAPI-UHFFFAOYSA-N | ||
| Isomeric SMILES | COc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1 | ||
| SMILES (Ring) | C1=CCOCC=CCOCC=CCNC=NCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Papp | ||
| Value | 10.1 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -5.00 | ||
| Molecule Descriptors | |||
| MW (Da) | 502.62 | NRotB | 5 |
| HBA | 8 | Kier Index (Φ) | 8.63 |
| HBD | 1 | AR | 0.00 |
| cLogP | 4.97 | Fsp3 | 0.38 |
| TPSA (Å2) | 77.97 | 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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