MC-3979
| Name | |||
|---|---|---|---|
| Unique ID | MC-3979 | ||
| Original ID | CHEMBL1200633 (Lin et al., 2011) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | AZSNMRSAGSSBNP-XPNPUAGNSA-N | ||
| Isomeric SMILES | O1[C@@H]2C[C@@]3(O[C@H]([C@H](CC)C)[C@H](CC3)C)O[C@H](C\C=C(/C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@H](\C=C\C=C\3/CO[C@@H]4[C@H](O)C(=C[C@H]([C@]/34O)C1=O)C)C)C2 | ||
| SMILES (Ring) | C1=CCCC=CCCCCOCCCC=C1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA | ||
| Value | 0.80000001 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -6.10 | ||
| Molecule Descriptors | |||
| MW (Da) | 875.11 | NRotB | 8 |
| HBA | 14 | Kier Index (Φ) | 15.31 |
| HBD | 3 | AR | 0.00 |
| cLogP | 5.60 | Fsp3 | 0.81 |
| TPSA (Å2) | 170.06 | MRS | 16 |
| 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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