MC-0089
| Name | |||
|---|---|---|---|
| Unique ID | MC-0089 | ||
| Original ID | Telithromycin (Rossi Sebastiano et al., 2018) | ||
| Common Name | Telithromycin | ||
| Structure Representations | |||
| InchiKey | LJVAJPDWBABPEJ-WKGPXKHBSA-N | ||
| Isomeric SMILES | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C | ||
| SMILES (Ring) | C1CCCCCCOCCCCCC1 | ||
| Permeability | |||
| Assay | Caco-2 | ||
| Endpoint | Papp BA+Inh. | ||
| Value | 16.9 | ||
| Unit | 10-6 cm/s | ||
| Standardized Value | -4.77 | ||
| Molecule Descriptors | |||
| MW (Da) | 812.02 | NRotB | 11 |
| HBA | 14 | Kier Index (Φ) | 14.58 |
| HBD | 1 | AR | 0.00 |
| cLogP | 4.93 | Fsp3 | 0.72 |
| TPSA (Å2) | 171.85 | 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; | |||
| Select | Name | Structure | MW(Da) | HBA | HBD | cLogP | TPSA(Å2) | Kier Index (Φ) |
|---|---|---|---|---|---|---|---|---|
| MC-0085 |  |
733.94 | 14 | 5 | 1.79 | 193.91 | 14.71 | |
| MC-0086 |  |
747.96 | 14 | 4 | 2.44 | 182.91 | 15.31 | |
| MC-0087 |  |
837.06 | 17 | 5 | 2.21 | 216.89 | 18.80 | |
| MC-0089 |  |
812.02 | 14 | 1 | 4.93 | 171.85 | 14.58 | |
| MC-3393 |  |
837.06 | 17 | 5 | 2.21 | 216.89 | 18.80 | |
| MC-3805 |  |
508.65 | 8 | 4 | 2.96 | 125.68 | 8.91 | |
| MC-3806 |  |
504.62 | 10 | 4 | 1.34 | 159.82 | 10.72 | |
| MC-3807 |  |
550.73 | 8 | 4 | 3.89 | 125.68 | 9.63 | |
| MC-3827 |  |
733.94 | 14 | 5 | 1.79 | 193.91 | 14.71 | |
| MC-3828 |  |
575.74 | 11 | 5 | 0.86 | 166.22 | 11.75 | |
| MC-3829 |  |
719.91 | 14 | 6 | 1.44 | 202.70 | 14.48 | |
| MC-3830 |  |
590.76 | 12 | 6 | 1.12 | 181.74 | 12.18 | |
| MC-3831 |  |
764.95 | 15 | 6 | 2.06 | 229.25 | 14.97 | |
| MC-3832 |  |
735.95 | 14 | 6 | 1.58 | 197.07 | 14.97 | |
| MC-3950 |  |
747.96 | 14 | 4 | 2.44 | 182.91 | 15.31 | |
| MC-3956 |  |
835.09 | 16 | 5 | 2.20 | 196.33 | 17.43 | |
| MC-4457 |  |
837.06 | 17 | 5 | 2.21 | 216.89 | 18.80 | |
| MC-5013 |  |
468.50 | 10 | 5 | 1.03 | 162.98 | 8.66 | |
| MC-5020 |  |
468.50 | 10 | 5 | 1.03 | 162.98 | 8.66 | |
| MC-5027 |  |
468.50 | 10 | 5 | 1.03 | 162.98 | 8.66 |
| Select | Name | Assay | Endpoint | Value | Unit | Standardized Value | Source |
|---|---|---|---|---|---|---|---|
| MC-0089 | MDCK | ER+Inh. | 2.6 | 2.60 | (Nožini et al., 2010) | ||
| MC-0089 | Caco-2 | Papp BA | 94.9 ± 2.3 | nm/s | -5.02 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | Papp BA+Inh. | 75.6±0.4 | nm/s | -5.12 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | Papp AB+Inh. | 26.8±2.7 | nm/s | -5.57 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | Papp AB | 19.4 ± 2.2 | nm/s | -5.71 | (Nožini et al., 2010) | |
| MC-0089 | MDCK | Papp AB | 4.7 ± 0.8 | nm/s | -6.33 | (Nožini et al., 2010) | |
| MC-0089 | MDCK | Papp BA+Inh. | 151.6±42.1 | nm/s | -4.82 | (Nožini et al., 2010) | |
| MC-0089 | MDCK | Papp AB+Inh. | 59.3±13.4 | nm/s | -5.23 | (Nožini et al., 2010) | |
| MC-0089 | MDCK | ER | 75.6 | 75.60 | (Nožini et al., 2010) | ||
| MC-0089 | Caco-2 | ER | 4.9 | 4.90 | (Nožini et al., 2010) | ||
| MC-0089 | MDCK | Papp BA | 358.5 ± 16.6 | nm/s | -4.45 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | ER+Inh. | 2.8 | 2.80 | (Nožini et al., 2010) | ||
| MC-0089 | PAMPA | Papp | 0.13±0.03 | nm/s | -7.89 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | Papp AB+Inh. | 4.3 | 10-6 cm/s | -5.37 | (Rossi Sebastiano et al., 2018) | |
| MC-0089 | Caco-2 | ER+Inh. | 3.9 | 3.90 | (Rossi Sebastiano et al., 2018) | ||
| MC-0089 | Caco-2 | Papp BA | 41.7 | 10-6 cm/s | -4.38 | (Rossi Sebastiano et al., 2018) | |
| MC-0089 | Caco-2 | Papp AB | 0.2 | 10-6 cm/s | -6.70 | (Rossi Sebastiano et al., 2018) | |
| MC-0089 | Caco-2 | ER | 203 | 203.00 | (Rossi Sebastiano et al., 2018) | ||
| MC-0089 | MDCK | ER+Inh. | 2.6 | 2.60 | (Nožini et al., 2010) | ||
| MC-0089 | Caco-2 | Papp BA | 94.9 ± 2.3 | nm/s | -5.02 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | Papp BA+Inh. | 75.6±0.4 | nm/s | -5.12 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | Papp AB+Inh. | 26.8±2.7 | nm/s | -5.57 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | Papp AB | 19.4 ± 2.2 | nm/s | -5.71 | (Nožini et al., 2010) | |
| MC-0089 | MDCK | Papp AB | 4.7 ± 0.8 | nm/s | -6.33 | (Nožini et al., 2010) | |
| MC-0089 | MDCK | Papp BA+Inh. | 151.6±42.1 | nm/s | -4.82 | (Nožini et al., 2010) | |
| MC-0089 | MDCK | Papp AB+Inh. | 59.3±13.4 | nm/s | -5.23 | (Nožini et al., 2010) | |
| MC-0089 | MDCK | ER | 75.6 | 75.60 | (Nožini et al., 2010) | ||
| MC-0089 | Caco-2 | ER | 4.9 | 4.90 | (Nožini et al., 2010) | ||
| MC-0089 | MDCK | Papp BA | 358.5 ± 16.6 | nm/s | -4.45 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | ER+Inh. | 2.8 | 2.80 | (Nožini et al., 2010) | ||
| MC-0089 | PAMPA | Papp | 0.13±0.03 | nm/s | -7.89 | (Nožini et al., 2010) | |
| MC-0089 | Caco-2 | Papp AB+Inh. | 4.3 | 10-6 cm/s | -5.37 | (Rossi Sebastiano et al., 2018) | |
| MC-0089 | Caco-2 | ER+Inh. | 3.9 | 3.90 | (Rossi Sebastiano et al., 2018) | ||
| MC-0089 | Caco-2 | Papp BA+Inh. | 16.9 | 10-6 cm/s | -4.77 | (Rossi Sebastiano et al., 2018) | |
| MC-0089 | Caco-2 | Papp BA | 41.7 | 10-6 cm/s | -4.38 | (Rossi Sebastiano et al., 2018) | |
| MC-0089 | Caco-2 | Papp AB | 0.2 | 10-6 cm/s | -6.70 | (Rossi Sebastiano et al., 2018) | |
| MC-0089 | Caco-2 | ER | 203 | 203.00 | (Rossi Sebastiano et al., 2018) |
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