MC-0032
| Name | |||
|---|---|---|---|
| Unique ID | MC-0032 | ||
| Original ID | 52 (Parsy et al., 2010) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | LBFNIQDQVHGFEW-QBXJWKFLSA-N | ||
| Isomeric SMILES | CCS(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)N1CC[C@H](Oc3cc(-c4nc(C(F)(F)F)cs4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2 | ||
| SMILES (Ring) | C1=CCCNCCNCNCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | ER | ||
| Value | 2.7 | ||
| Unit | |||
| Standardized Value | 2.70 | ||
| Molecule Descriptors | |||
| MW (Da) | 778.88 | NRotB | 7 |
| HBA | 10 | Kier Index (Φ) | 10.66 |
| HBD | 2 | AR | 0.64 |
| cLogP | 5.04 | Fsp3 | 0.51 |
| TPSA (Å2) | 160.13 | 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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