MC-2821
| Name | |||
|---|---|---|---|
| Unique ID | MC-2821 | ||
| Original ID | BAS_52207307 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | OULGPDVFHIRRAD-UHFFFAOYSA-N | ||
| Isomeric SMILES | O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)N1CCCC(CO)C1 | ||
| SMILES (Ring) | C1CCCOCCOCCCNCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -4.826 | ||
| Unit | |||
| Standardized Value | -4.83 | ||
| Molecule Descriptors | |||
| MW (Da) | 453.58 | NRotB | 3 |
| HBA | 6 | Kier Index (Φ) | 8.55 |
| HBD | 1 | AR | 0.00 |
| cLogP | 3.86 | Fsp3 | 0.54 |
| TPSA (Å2) | 75.13 | 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; | |||
| Select | Name | Structure | MW(Da) | HBA | HBD | cLogP | TPSA(Å2) | Kier Index (Φ) |
|---|---|---|---|---|---|---|---|---|
| MC-0229 |  |
452.60 | 6 | 0 | 3.79 | 58.14 | 8.55 | |
| MC-0263 |  |
542.72 | 6 | 1 | 5.93 | 66.93 | 10.42 | |
| MC-0381 |  |
466.63 | 6 | 1 | 4.09 | 66.93 | 9.16 | |
| MC-0406 |  |
544.74 | 6 | 1 | 6.14 | 66.93 | 11.37 | |
| MC-0471 |  |
542.72 | 6 | 1 | 5.93 | 66.93 | 10.42 | |
| MC-0495 |  |
528.70 | 6 | 1 | 5.41 | 66.93 | 9.82 | |
| MC-0517 |  |
542.72 | 6 | 1 | 5.97 | 66.93 | 10.42 | |
| MC-0541 |  |
466.63 | 6 | 1 | 4.09 | 66.93 | 9.16 | |
| MC-0774 |  |
466.63 | 6 | 1 | 4.23 | 66.93 | 9.16 | |
| MC-0783 |  |
452.60 | 6 | 1 | 3.84 | 66.93 | 8.55 | |
| MC-0794 |  |
495.67 | 7 | 0 | 3.34 | 61.38 | 9.95 | |
| MC-0807 |  |
466.63 | 6 | 1 | 4.23 | 66.93 | 9.58 | |
| MC-0833 |  |
426.56 | 6 | 1 | 3.31 | 66.93 | 9.12 | |
| MC-0870 |  |
409.53 | 5 | 0 | 4.11 | 54.90 | 6.84 | |
| MC-0972 |  |
409.55 | 4 | 2 | 2.84 | 60.18 | 7.56 | |
| MC-1007 |  |
502.64 | 7 | 0 | 2.73 | 92.28 | 8.59 | |
| MC-1011 |  |
438.57 | 6 | 0 | 3.40 | 58.14 | 7.96 | |
| MC-1074 |  |
423.56 | 5 | 1 | 4.69 | 63.69 | 7.77 | |
| MC-1117 |  |
501.63 | 6 | 1 | 5.27 | 72.92 | 8.21 | |
| MC-1119 |  |
433.51 | 6 | 0 | 4.87 | 73.78 | 7.17 | |
| MC-1130 |  |
397.52 | 5 | 1 | 4.15 | 63.69 | 7.87 | |
| MC-1132 |  |
427.54 | 6 | 1 | 3.47 | 75.13 | 9.12 | |
| MC-1165 |  |
439.56 | 6 | 1 | 3.61 | 75.13 | 7.96 | |
| MC-1185 |  |
409.53 | 5 | 0 | 4.25 | 54.90 | 7.19 | |
| MC-1210 |  |
461.56 | 6 | 1 | 5.28 | 72.92 | 8.35 | |
| MC-1335 |  |
513.68 | 5 | 0 | 6.25 | 54.90 | 9.27 | |
| MC-1400 |  |
425.57 | 5 | 1 | 4.93 | 63.69 | 9.16 | |
| MC-1405 |  |
441.57 | 6 | 2 | 3.91 | 83.92 | 10.28 | |
| MC-1431 |  |
489.62 | 6 | 1 | 5.09 | 72.92 | 9.70 | |
| MC-1455 |  |
501.63 | 7 | 0 | 4.37 | 71.03 | 8.48 | |
| MC-1520 |  |
475.59 | 6 | 1 | 4.82 | 72.92 | 9.36 | |
| MC-1542 |  |
443.54 | 7 | 2 | 2.44 | 95.36 | 9.28 | |
| MC-1571 |  |
446.55 | 6 | 1 | 4.97 | 76.58 | 7.87 | |
| MC-1598 |  |
418.50 | 6 | 0 | 4.57 | 77.44 | 6.72 | |
| MC-1600 |  |
412.53 | 6 | 0 | 4.97 | 60.89 | 7.68 | |
| MC-1616 |  |
466.58 | 6 | 1 | 3.37 | 84.00 | 8.73 | |
| MC-1621 |  |
411.55 | 5 | 1 | 4.40 | 63.69 | 8.51 | |
| MC-1624 |  |
492.62 | 7 | 1 | 5.13 | 89.72 | 9.33 | |
| MC-1633 |  |
438.53 | 6 | 1 | 2.59 | 84.00 | 7.55 | |
| MC-1663 |  |
439.56 | 6 | 1 | 3.92 | 72.92 | 8.34 | |
| MC-1688 |  |
425.53 | 6 | 0 | 3.49 | 64.13 | 7.74 | |
| MC-1697 |  |
513.68 | 5 | 0 | 6.11 | 54.90 | 9.27 | |
| MC-1703 |  |
429.52 | 7 | 3 | 2.10 | 104.15 | 9.08 | |
| MC-1731 |  |
475.59 | 6 | 1 | 4.95 | 72.92 | 8.95 | |
| MC-1736 |  |
475.59 | 6 | 1 | 4.95 | 72.92 | 8.95 | |
| MC-1771 |  |
411.50 | 6 | 1 | 2.83 | 75.13 | 6.81 | |
| MC-1789 |  |
438.55 | 7 | 0 | 4.88 | 77.44 | 7.09 | |
| MC-1821 |  |
446.55 | 6 | 1 | 4.97 | 76.58 | 7.87 | |
| MC-1824 |  |
409.53 | 5 | 1 | 4.16 | 63.69 | 7.19 | |
| MC-1969 |  |
426.52 | 6 | 2 | 2.62 | 106.78 | 8.66 | |
| MC-2009 |  |
531.70 | 6 | 1 | 6.39 | 72.92 | 10.20 | |
| MC-2025 |  |
368.48 | 4 | 0 | 4.81 | 51.66 | 6.69 | |
| MC-2033 |  |
413.52 | 6 | 1 | 3.08 | 75.13 | 8.47 | |
| MC-2085 |  |
432.52 | 6 | 1 | 4.66 | 76.58 | 7.65 | |
| MC-2099 |  |
459.59 | 5 | 1 | 4.99 | 63.69 | 8.91 | |
| MC-2107 |  |
466.63 | 6 | 0 | 4.18 | 58.14 | 8.77 | |
| MC-2178 |  |
453.58 | 6 | 1 | 3.86 | 75.13 | 8.55 | |
| MC-2197 |  |
395.50 | 5 | 1 | 3.91 | 63.69 | 6.62 | |
| MC-2294 |  |
453.58 | 6 | 0 | 4.26 | 64.13 | 8.18 | |
| MC-2314 |  |
455.60 | 6 | 2 | 4.15 | 83.92 | 9.97 | |
| MC-2316 |  |
439.56 | 6 | 1 | 3.61 | 75.13 | 7.96 | |
| MC-2348 |  |
495.65 | 8 | 1 | 4.92 | 89.47 | 9.02 | |
| MC-2412 |  |
532.66 | 6 | 0 | 5.11 | 58.14 | 9.40 | |
| MC-2444 |  |
503.60 | 7 | 1 | 4.72 | 82.15 | 8.38 | |
| MC-2520 |  |
459.59 | 5 | 0 | 5.29 | 54.90 | 8.52 | |
| MC-2615 |  |
413.52 | 6 | 2 | 3.13 | 83.92 | 8.47 | |
| MC-2641 |  |
399.49 | 6 | 2 | 2.74 | 83.92 | 8.27 | |
| MC-2653 |  |
475.59 | 6 | 2 | 4.48 | 83.92 | 9.09 | |
| MC-2669 |  |
446.55 | 6 | 1 | 4.97 | 76.58 | 7.87 | |
| MC-2717 |  |
439.56 | 6 | 1 | 3.61 | 75.13 | 7.96 | |
| MC-2719 |  |
489.62 | 6 | 1 | 5.34 | 72.92 | 9.56 | |
| MC-2737 |  |
449.56 | 6 | 2 | 3.71 | 92.37 | 8.30 | |
| MC-2743 |  |
465.98 | 5 | 1 | 5.92 | 63.69 | 8.17 | |
| MC-2762 |  |
466.61 | 7 | 1 | 4.44 | 76.58 | 8.66 | |
| MC-2805 |  |
489.62 | 6 | 1 | 4.65 | 75.13 | 9.70 | |
| MC-2822 |  |
516.66 | 7 | 1 | 3.17 | 101.07 | 9.54 | |
| MC-2842 |  |
465.59 | 6 | 1 | 4.14 | 75.13 | 7.30 | |
| MC-2845 |  |
477.61 | 7 | 1 | 4.26 | 81.51 | 8.73 | |
| MC-2850 |  |
519.64 | 7 | 1 | 4.97 | 82.15 | 10.79 | |
| MC-2867 |  |
459.59 | 5 | 1 | 5.25 | 63.69 | 8.52 | |
| MC-2871 |  |
528.65 | 6 | 1 | 5.07 | 84.00 | 9.06 | |
| MC-2906 |  |
473.62 | 5 | 0 | 5.33 | 54.90 | 9.12 | |
| MC-2912 |  |
481.54 | 5 | 1 | 5.22 | 63.69 | 8.62 | |
| MC-2917 |  |
420.48 | 4 | 0 | 5.61 | 51.66 | 6.77 | |
| MC-2952 |  |
489.62 | 6 | 2 | 4.35 | 83.92 | 9.70 | |
| MC-2959 |  |
441.57 | 6 | 2 | 3.76 | 83.92 | 9.31 | |
| MC-2973 |  |
449.56 | 6 | 2 | 3.98 | 92.37 | 7.92 | |
| MC-2978 |  |
566.72 | 7 | 1 | 4.24 | 101.07 | 10.51 | |
| MC-3029 |  |
502.62 | 8 | 0 | 3.77 | 83.92 | 8.42 | |
| MC-3034 |  |
494.04 | 5 | 1 | 5.64 | 63.69 | 9.38 | |
| MC-3081 |  |
519.60 | 8 | 1 | 4.68 | 91.38 | 8.45 | |
| MC-3102 |  |
467.61 | 6 | 1 | 4.25 | 75.13 | 9.16 | |
| MC-3118 |  |
413.52 | 6 | 2 | 3.13 | 83.92 | 8.93 | |
| MC-3119 |  |
453.58 | 6 | 1 | 4.17 | 72.92 | 8.95 | |
| MC-3127 |  |
505.63 | 5 | 1 | 5.86 | 63.69 | 9.12 | |
| MC-3146 |  |
505.63 | 5 | 1 | 5.86 | 63.69 | 9.12 | |
| MC-3195 |  |
482.62 | 7 | 0 | 3.42 | 67.37 | 9.74 | |
| MC-3204 |  |
473.62 | 5 | 1 | 5.30 | 63.69 | 9.12 | |
| MC-3211 |  |
479.58 | 7 | 3 | 3.07 | 112.60 | 9.08 | |
| MC-3219 |  |
535.64 | 8 | 1 | 4.97 | 91.38 | 10.24 | |
| MC-3236 |  |
480.01 | 5 | 1 | 5.60 | 63.69 | 8.77 | |
| MC-3262 |  |
505.63 | 5 | 1 | 5.86 | 63.69 | 9.12 | |
| MC-3289 |  |
451.53 | 8 | 1 | 3.64 | 102.61 | 7.86 | |
| MC-3290 |  |
411.55 | 5 | 0 | 4.50 | 54.90 | 8.51 | |
| MC-3291 |  |
446.55 | 6 | 1 | 4.97 | 76.58 | 7.87 | |
| MC-3338 |  |
544.70 | 7 | 1 | 4.78 | 76.16 | 10.38 |
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