MC-0913
| Name | |||
|---|---|---|---|
| Unique ID | MC-0913 | ||
| Original ID | BAS_52163967 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | YYQAJLVVZVVCJL-UHFFFAOYSA-N | ||
| Isomeric SMILES | O=C(c1cccnc1)N1CCCCCCCNCc2cc(-c3ccccc3F)ccc21 | ||
| SMILES (Ring) | C1CCCNCCCNCCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -6.523 | ||
| Unit | |||
| Standardized Value | -6.52 | ||
| Molecule Descriptors | |||
| MW (Da) | 417.53 | NRotB | 2 |
| HBA | 3 | Kier Index (Φ) | 7.05 |
| HBD | 1 | AR | 0.00 |
| cLogP | 5.59 | Fsp3 | 0.31 |
| TPSA (Å2) | 45.23 | MRS | 12 |
| 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-0161 |  |
518.75 | 4 | 1 | 5.61 | 55.89 | 10.36 | |
| MC-0169 |  |
413.61 | 3 | 0 | 4.70 | 43.86 | 8.32 | |
| MC-0175 |  |
457.66 | 4 | 1 | 4.45 | 64.09 | 9.75 | |
| MC-0176 |  |
445.65 | 4 | 2 | 4.35 | 72.88 | 10.66 | |
| MC-0177 |  |
464.65 | 4 | 1 | 5.81 | 65.54 | 9.63 | |
| MC-0178 |  |
427.56 | 4 | 2 | 4.51 | 53.60 | 9.31 | |
| MC-0184 |  |
520.72 | 6 | 0 | 4.60 | 72.88 | 10.10 | |
| MC-0200 |  |
459.68 | 4 | 2 | 4.60 | 72.88 | 11.35 | |
| MC-0202 |  |
450.63 | 4 | 1 | 5.42 | 65.54 | 9.01 | |
| MC-0205 |  |
479.66 | 4 | 2 | 4.55 | 72.88 | 10.30 | |
| MC-0217 |  |
413.61 | 3 | 1 | 4.89 | 52.65 | 8.32 | |
| MC-0232 |  |
456.63 | 4 | 2 | 5.74 | 57.26 | 8.69 | |
| MC-0235 |  |
486.70 | 5 | 1 | 3.60 | 67.33 | 11.01 | |
| MC-0242 |  |
449.64 | 3 | 0 | 5.49 | 43.86 | 9.07 | |
| MC-0246 |  |
476.59 | 4 | 1 | 5.97 | 50.80 | 8.74 | |
| MC-0249 |  |
427.63 | 3 | 0 | 5.09 | 43.86 | 8.94 | |
| MC-0254 |  |
459.68 | 4 | 2 | 4.74 | 72.88 | 12.48 | |
| MC-0255 |  |
499.70 | 5 | 1 | 4.22 | 73.32 | 10.19 | |
| MC-0257 |  |
431.56 | 3 | 1 | 5.90 | 45.23 | 7.28 | |
| MC-0260 |  |
442.56 | 4 | 2 | 4.55 | 88.32 | 7.47 | |
| MC-0271 |  |
464.65 | 4 | 1 | 5.81 | 65.54 | 9.63 | |
| MC-0278 |  |
447.62 | 5 | 3 | 2.94 | 93.11 | 11.14 | |
| MC-0284 |  |
359.56 | 3 | 2 | 4.80 | 44.37 | 8.43 | |
| MC-0297 |  |
443.59 | 4 | 1 | 5.77 | 54.46 | 7.74 | |
| MC-0301 |  |
473.70 | 4 | 2 | 4.99 | 72.88 | 12.05 | |
| MC-0302 |  |
436.60 | 5 | 2 | 4.62 | 66.49 | 8.51 | |
| MC-0308 |  |
401.60 | 3 | 1 | 4.60 | 52.65 | 9.15 | |
| MC-0310 |  |
443.63 | 4 | 1 | 4.06 | 64.09 | 9.12 | |
| MC-0316 |  |
459.68 | 4 | 2 | 4.60 | 72.88 | 11.35 | |
| MC-0317 |  |
479.62 | 4 | 1 | 6.37 | 54.46 | 7.89 | |
| MC-0329 |  |
479.66 | 4 | 2 | 4.92 | 72.88 | 10.30 | |
| MC-0335 |  |
484.73 | 4 | 0 | 5.02 | 47.10 | 10.60 | |
| MC-0340 |  |
400.53 | 4 | 1 | 4.84 | 58.12 | 6.83 | |
| MC-0342 |  |
506.70 | 6 | 0 | 4.21 | 72.88 | 9.50 | |
| MC-0345 |  |
487.68 | 5 | 2 | 4.12 | 82.11 | 11.01 | |
| MC-0351 |  |
431.62 | 4 | 2 | 3.96 | 72.88 | 9.98 | |
| MC-0357 |  |
429.65 | 3 | 0 | 5.33 | 43.86 | 10.52 | |
| MC-0361 |  |
457.66 | 4 | 1 | 4.90 | 61.88 | 10.20 | |
| MC-0362 |  |
463.67 | 3 | 0 | 5.53 | 43.86 | 9.70 | |
| MC-0363 |  |
471.64 | 5 | 1 | 3.89 | 71.11 | 9.36 | |
| MC-0364 |  |
428.58 | 4 | 1 | 2.79 | 72.96 | 8.07 | |
| MC-0369 |  |
442.65 | 4 | 0 | 3.99 | 47.10 | 9.12 | |
| MC-0373 |  |
464.61 | 5 | 1 | 4.63 | 74.77 | 8.66 | |
| MC-0376 |  |
450.63 | 4 | 1 | 5.42 | 65.54 | 9.01 | |
| MC-0388 |  |
457.62 | 4 | 1 | 6.24 | 54.46 | 8.69 | |
| MC-0390 |  |
471.64 | 5 | 1 | 3.58 | 73.32 | 8.98 | |
| MC-0392 |  |
368.48 | 5 | 1 | 3.18 | 67.35 | 7.30 | |
| MC-0398 |  |
485.67 | 5 | 1 | 3.83 | 73.32 | 9.58 | |
| MC-0399 |  |
442.56 | 4 | 2 | 4.55 | 88.32 | 7.47 | |
| MC-0409 |  |
492.69 | 5 | 0 | 2.93 | 81.24 | 9.12 | |
| MC-0411 |  |
519.73 | 5 | 0 | 5.21 | 59.99 | 10.16 | |
| MC-0413 |  |
455.64 | 4 | 1 | 4.34 | 64.09 | 7.75 | |
| MC-0420 |  |
471.69 | 4 | 0 | 5.10 | 53.09 | 9.96 | |
| MC-0421 |  |
457.66 | 4 | 0 | 4.71 | 53.09 | 9.33 | |
| MC-0422 |  |
451.61 | 4 | 1 | 5.48 | 61.88 | 8.89 | |
| MC-0426 |  |
431.62 | 4 | 1 | 3.92 | 64.09 | 10.48 | |
| MC-0431 |  |
429.60 | 4 | 1 | 3.67 | 64.09 | 8.50 | |
| MC-0435 |  |
394.56 | 4 | 2 | 5.18 | 57.26 | 7.64 | |
| MC-0436 |  |
465.64 | 4 | 2 | 4.68 | 72.88 | 9.66 | |
| MC-0440 |  |
470.70 | 4 | 0 | 4.63 | 47.10 | 9.96 | |
| MC-0443 |  |
447.58 | 5 | 1 | 5.42 | 67.60 | 7.78 | |
| MC-0444 |  |
493.69 | 4 | 1 | 5.10 | 64.09 | 10.95 | |
| MC-0445 |  |
513.77 | 5 | 0 | 4.17 | 50.34 | 11.87 | |
| MC-0455 |  |
436.60 | 4 | 1 | 5.17 | 65.54 | 8.39 | |
| MC-0457 |  |
415.62 | 3 | 1 | 5.13 | 52.65 | 9.83 | |
| MC-0470 |  |
478.64 | 5 | 1 | 4.94 | 74.77 | 8.88 | |
| MC-0478 |  |
507.72 | 4 | 2 | 5.18 | 72.88 | 11.62 | |
| MC-0480 |  |
392.55 | 4 | 1 | 4.38 | 48.47 | 6.78 | |
| MC-0484 |  |
429.60 | 4 | 1 | 4.12 | 61.88 | 8.90 | |
| MC-0497 |  |
471.69 | 4 | 1 | 4.70 | 64.09 | 10.39 | |
| MC-0499 |  |
545.77 | 4 | 0 | 6.08 | 53.09 | 10.28 | |
| MC-0506 |  |
473.66 | 5 | 2 | 3.88 | 82.11 | 11.32 | |
| MC-0510 |  |
483.70 | 4 | 1 | 4.98 | 64.09 | 8.87 | |
| MC-0515 |  |
447.62 | 5 | 2 | 2.89 | 84.32 | 10.62 | |
| MC-0526 |  |
403.57 | 4 | 1 | 3.28 | 64.09 | 9.11 | |
| MC-0530 |  |
470.61 | 5 | 1 | 2.56 | 82.19 | 8.56 | |
| MC-0539 |  |
457.66 | 4 | 1 | 4.45 | 64.09 | 9.75 | |
| MC-0545 |  |
433.59 | 5 | 2 | 2.64 | 84.32 | 9.94 | |
| MC-0547 |  |
424.58 | 4 | 1 | 5.18 | 50.80 | 9.38 | |
| MC-0554 |  |
443.63 | 4 | 1 | 4.37 | 61.88 | 9.54 | |
| MC-0556 |  |
470.66 | 5 | 0 | 3.37 | 56.33 | 8.98 | |
| MC-0557 |  |
457.66 | 4 | 1 | 4.76 | 61.88 | 10.20 | |
| MC-0560 |  |
471.69 | 4 | 1 | 4.70 | 64.09 | 10.39 | |
| MC-0562 |  |
503.73 | 3 | 0 | 6.45 | 43.86 | 9.79 | |
| MC-0572 |  |
457.66 | 4 | 1 | 4.45 | 64.09 | 9.75 | |
| MC-0574 |  |
485.67 | 5 | 1 | 3.83 | 73.32 | 9.58 | |
| MC-0577 |  |
429.65 | 3 | 1 | 5.24 | 52.65 | 10.52 | |
| MC-0580 |  |
417.59 | 4 | 2 | 3.57 | 72.88 | 9.79 | |
| MC-0583 |  |
497.68 | 5 | 1 | 4.11 | 73.32 | 8.28 | |
| MC-0584 |  |
423.60 | 4 | 1 | 4.40 | 44.81 | 9.38 | |
| MC-0594 |  |
443.63 | 4 | 0 | 4.32 | 53.09 | 9.54 | |
| MC-0596 |  |
436.60 | 4 | 1 | 5.17 | 65.54 | 8.39 | |
| MC-0600 |  |
412.55 | 3 | 1 | 5.54 | 41.57 | 7.86 | |
| MC-0601 |  |
432.57 | 6 | 2 | 4.57 | 75.08 | 7.17 | |
| MC-0602 |  |
367.49 | 4 | 1 | 3.78 | 54.46 | 7.36 | |
| MC-0605 |  |
429.60 | 4 | 1 | 4.12 | 61.88 | 8.90 | |
| MC-0607 |  |
408.59 | 4 | 2 | 5.38 | 57.26 | 8.69 | |
| MC-0612 |  |
491.68 | 5 | 0 | 4.57 | 59.99 | 8.97 | |
| MC-0613 |  |
445.65 | 4 | 2 | 4.35 | 72.88 | 11.75 | |
| MC-0615 |  |
401.55 | 4 | 1 | 3.03 | 64.09 | 7.30 | |
| MC-0618 |  |
478.64 | 5 | 1 | 4.94 | 74.77 | 8.88 | |
| MC-0619 |  |
491.68 | 4 | 0 | 5.26 | 53.09 | 9.54 | |
| MC-0621 |  |
413.61 | 3 | 1 | 4.74 | 52.65 | 8.32 | |
| MC-0625 |  |
546.80 | 4 | 1 | 6.25 | 55.89 | 11.61 | |
| MC-0630 |  |
451.97 | 3 | 1 | 6.24 | 45.23 | 7.51 | |
| MC-0638 |  |
498.71 | 5 | 0 | 4.15 | 56.33 | 9.80 | |
| MC-0639 |  |
493.69 | 4 | 2 | 5.32 | 72.88 | 10.95 | |
| MC-0648 |  |
465.64 | 4 | 1 | 5.72 | 61.88 | 9.52 | |
| MC-0654 |  |
415.62 | 3 | 0 | 4.94 | 43.86 | 9.83 | |
| MC-0660 |  |
457.62 | 4 | 1 | 6.24 | 54.46 | 8.31 | |
| MC-0664 |  |
429.60 | 4 | 1 | 3.81 | 64.09 | 8.50 | |
| MC-0672 |  |
470.70 | 4 | 0 | 4.63 | 47.10 | 10.39 | |
| MC-0679 |  |
445.65 | 4 | 2 | 4.21 | 72.88 | 10.66 | |
| MC-0681 |  |
403.57 | 5 | 2 | 3.56 | 62.83 | 9.25 | |
| MC-0685 |  |
427.59 | 4 | 1 | 3.88 | 61.88 | 7.62 | |
| MC-0686 |  |
415.62 | 3 | 1 | 4.85 | 52.65 | 9.83 | |
| MC-0690 |  |
500.68 | 6 | 1 | 2.74 | 76.56 | 10.16 | |
| MC-0700 |  |
400.51 | 2 | 1 | 5.68 | 32.34 | 7.37 | |
| MC-0702 |  |
485.71 | 4 | 1 | 5.09 | 64.09 | 11.05 | |
| MC-0703 |  |
491.72 | 3 | 0 | 6.17 | 43.86 | 10.99 | |
| MC-0707 |  |
527.75 | 6 | 0 | 3.30 | 59.57 | 10.99 | |
| MC-0710 |  |
417.59 | 4 | 1 | 3.53 | 64.09 | 9.79 | |
| MC-0714 |  |
493.69 | 4 | 2 | 4.80 | 72.88 | 10.95 | |
| MC-0719 |  |
496.74 | 4 | 0 | 5.30 | 47.10 | 9.83 | |
| MC-0722 |  |
564.75 | 5 | 0 | 5.08 | 56.33 | 10.41 | |
| MC-0724 |  |
536.74 | 4 | 0 | 5.56 | 47.10 | 10.52 | |
| MC-0733 |  |
399.58 | 3 | 1 | 4.35 | 52.65 | 7.70 | |
| MC-0735 |  |
399.58 | 3 | 0 | 4.45 | 43.86 | 7.70 | |
| MC-0736 |  |
507.68 | 5 | 2 | 4.45 | 82.11 | 10.11 | |
| MC-0737 |  |
465.64 | 6 | 1 | 3.55 | 60.94 | 9.30 | |
| MC-0741 |  |
500.73 | 5 | 0 | 4.26 | 56.33 | 11.68 | |
| MC-0742 |  |
442.65 | 4 | 1 | 4.04 | 55.89 | 9.12 | |
| MC-0745 |  |
473.66 | 5 | 2 | 3.73 | 82.11 | 10.35 | |
| MC-0750 |  |
492.67 | 6 | 0 | 3.97 | 72.88 | 8.91 | |
| MC-0754 |  |
456.68 | 4 | 0 | 4.24 | 47.10 | 9.75 | |
| MC-0755 |  |
398.51 | 6 | 1 | 3.18 | 76.58 | 7.95 | |
| MC-0766 |  |
445.60 | 5 | 2 | 3.10 | 82.11 | 9.50 | |
| MC-0771 |  |
469.67 | 4 | 1 | 4.59 | 64.09 | 8.30 | |
| MC-0775 |  |
456.68 | 4 | 0 | 4.24 | 47.10 | 9.75 | |
| MC-0780 |  |
498.07 | 4 | 1 | 5.89 | 61.88 | 9.18 | |
| MC-0788 |  |
443.63 | 4 | 0 | 4.46 | 53.09 | 8.72 | |
| MC-0790 |  |
499.74 | 5 | 0 | 3.78 | 50.34 | 11.21 | |
| MC-0793 |  |
429.65 | 3 | 1 | 5.38 | 52.65 | 10.52 | |
| MC-0796 |  |
417.55 | 4 | 1 | 4.94 | 54.46 | 7.28 | |
| MC-0797 |  |
457.66 | 4 | 1 | 4.31 | 64.09 | 9.75 | |
| MC-0805 |  |
517.76 | 3 | 0 | 6.70 | 43.86 | 10.40 | |
| MC-0808 |  |
414.55 | 4 | 1 | 5.15 | 58.12 | 7.05 | |
| MC-0809 |  |
385.51 | 5 | 1 | 3.99 | 67.60 | 7.23 | |
| MC-0810 |  |
429.57 | 5 | 2 | 5.23 | 70.15 | 7.46 | |
| MC-0816 |  |
461.65 | 5 | 2 | 3.28 | 84.32 | 11.31 | |
| MC-0819 |  |
429.57 | 5 | 2 | 4.79 | 70.15 | 7.82 | |
| MC-0822 |  |
431.62 | 4 | 1 | 3.92 | 64.09 | 10.48 | |
| MC-0824 |  |
443.68 | 3 | 1 | 5.77 | 52.65 | 11.22 | |
| MC-0832 |  |
400.53 | 4 | 1 | 4.84 | 58.12 | 6.83 | |
| MC-0836 |  |
461.60 | 6 | 3 | 2.07 | 102.34 | 10.12 | |
| MC-0839 |  |
457.62 | 4 | 1 | 6.24 | 54.46 | 8.69 | |
| MC-0842 |  |
429.57 | 5 | 2 | 5.23 | 70.15 | 7.46 | |
| MC-0844 |  |
443.63 | 4 | 1 | 4.06 | 64.09 | 9.12 | |
| MC-0846 |  |
431.54 | 6 | 1 | 4.25 | 80.24 | 7.40 | |
| MC-0850 |  |
429.60 | 4 | 0 | 3.93 | 53.09 | 8.90 | |
| MC-0853 |  |
472.67 | 5 | 1 | 3.21 | 67.33 | 10.35 | |
| MC-0855 |  |
471.69 | 4 | 1 | 4.70 | 64.09 | 10.39 | |
| MC-0856 |  |
533.72 | 6 | 0 | 4.34 | 69.22 | 9.48 | |
| MC-0857 |  |
458.65 | 5 | 1 | 2.96 | 67.33 | 9.71 | |
| MC-0861 |  |
441.62 | 4 | 0 | 4.22 | 53.09 | 8.20 | |
| MC-0866 |  |
531.78 | 3 | 0 | 6.95 | 43.86 | 11.01 | |
| MC-0869 |  |
450.59 | 4 | 1 | 6.00 | 58.12 | 6.92 | |
| MC-0878 |  |
443.63 | 4 | 0 | 4.47 | 53.09 | 9.54 | |
| MC-0885 |  |
506.71 | 5 | 0 | 3.18 | 81.24 | 9.72 | |
| MC-0897 |  |
531.78 | 3 | 0 | 7.09 | 43.86 | 11.01 | |
| MC-0898 |  |
534.70 | 7 | 0 | 3.74 | 82.11 | 9.42 | |
| MC-0900 |  |
483.66 | 5 | 3 | 3.52 | 101.56 | 10.29 | |
| MC-0902 |  |
431.56 | 3 | 1 | 5.90 | 45.23 | 7.28 | |
| MC-0903 |  |
460.60 | 4 | 2 | 5.58 | 57.26 | 8.63 | |
| MC-0905 |  |
396.54 | 5 | 2 | 4.17 | 66.49 | 8.02 | |
| MC-0907 |  |
442.65 | 4 | 0 | 3.85 | 47.10 | 9.12 | |
| MC-0909 |  |
457.62 | 5 | 0 | 3.46 | 62.32 | 8.76 | |
| MC-0910 |  |
486.70 | 5 | 0 | 3.87 | 56.33 | 11.01 | |
| MC-0914 |  |
456.63 | 4 | 1 | 3.42 | 72.96 | 9.30 | |
| MC-0927 |  |
418.52 | 4 | 1 | 4.98 | 58.12 | 7.00 | |
| MC-0933 |  |
517.76 | 3 | 0 | 6.56 | 43.86 | 10.40 | |
| MC-0945 |  |
484.08 | 3 | 1 | 6.76 | 52.65 | 9.97 | |
| MC-0946 |  |
409.53 | 4 | 2 | 3.49 | 84.66 | 7.99 | |
| MC-0952 |  |
485.65 | 6 | 1 | 2.86 | 85.85 | 8.18 | |
| MC-0957 |  |
443.59 | 4 | 1 | 5.77 | 54.46 | 7.74 | |
| MC-0961 |  |
442.61 | 4 | 2 | 5.70 | 57.26 | 8.09 | |
| MC-0964 |  |
443.59 | 5 | 1 | 2.80 | 73.32 | 7.81 | |
| MC-0965 |  |
465.64 | 6 | 2 | 3.92 | 69.73 | 9.72 | |
| MC-0966 |  |
511.71 | 5 | 2 | 5.86 | 60.50 | 9.40 | |
| MC-0975 |  |
429.57 | 5 | 2 | 4.79 | 70.15 | 7.82 | |
| MC-0976 |  |
394.56 | 4 | 2 | 4.85 | 57.26 | 8.05 | |
| MC-2687 |  |
450.58 | 5 | 1 | 3.22 | 76.98 | 7.72 | |
| MC-4487 |  |
588.01 | 6 | 3 | 6.57 | 125.65 | 8.11 |
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