MC-1973
Name | |||
---|---|---|---|
Unique ID | MC-1973 | ||
Original ID | BAS_51650896 (Rzepiela et al., 2022) | ||
Common Name | |||
Structure Representations | |||
InchiKey | KZINTIYCHJLACR-UHFFFAOYSA-N | ||
Isomeric SMILES | CN1CCCCN(S(=O)(=O)c2ccc(Cl)cc2)C2CCCCC2Oc2ccccc2C1=O | ||
SMILES (Ring) | C1CCNCCOCCCNC1 | ||
Permeability | |||
Assay | PAMPA | ||
Endpoint | Log Peff | ||
Value | -5.767 | ||
Unit | |||
Standardized Value | -5.77 | ||
Molecule Descriptors | |||
MW (Da) | 477.03 | NRotB | 2 |
HBA | 4 | Kier Index (Φ) | 7.08 |
HBD | 0 | AR | 0.25 |
cLogP | 4.59 | Fsp3 | 0.46 |
TPSA (Å2) | 66.92 | 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-0172 | 421.97 | 4 | 0 | 3.14 | 53.09 | 7.78 | ||
MC-0632 | 381.90 | 4 | 1 | 2.54 | 75.87 | 8.19 | ||
MC-0912 | 436.00 | 4 | 0 | 3.53 | 53.09 | 8.00 | ||
MC-0916 | 436.00 | 4 | 0 | 3.54 | 53.09 | 8.40 | ||
MC-0978 | 460.55 | 3 | 0 | 4.82 | 49.85 | 7.58 | ||
MC-1002 | 453.97 | 4 | 0 | 4.53 | 54.78 | 6.42 | ||
MC-1065 | 510.62 | 8 | 0 | 2.91 | 110.52 | 7.01 | ||
MC-1070 | 433.94 | 5 | 0 | 3.65 | 75.88 | 7.37 | ||
MC-1072 | 453.97 | 4 | 0 | 4.15 | 54.78 | 6.70 | ||
MC-1073 | 492.57 | 3 | 0 | 5.35 | 49.85 | 8.31 | ||
MC-1077 | 437.93 | 4 | 0 | 4.28 | 62.74 | 6.37 | ||
MC-1078 | 460.55 | 3 | 0 | 4.82 | 49.85 | 7.58 | ||
MC-1082 | 414.93 | 3 | 0 | 4.05 | 49.85 | 7.53 | ||
MC-1094 | 426.60 | 3 | 0 | 5.04 | 49.85 | 7.52 | ||
MC-1096 | 401.89 | 4 | 0 | 3.43 | 62.74 | 6.52 | ||
MC-1100 | 435.35 | 3 | 0 | 4.31 | 49.85 | 7.40 | ||
MC-1101 | 436.60 | 3 | 0 | 4.81 | 49.85 | 8.72 | ||
MC-1116 | 387.87 | 4 | 0 | 3.12 | 62.74 | 6.29 | ||
MC-1123 | 418.90 | 3 | 0 | 3.80 | 49.85 | 7.09 | ||
MC-1128 | 456.59 | 3 | 0 | 4.99 | 49.85 | 7.63 | ||
MC-1174 | 496.60 | 4 | 0 | 4.37 | 66.92 | 7.83 | ||
MC-1180 | 460.92 | 6 | 1 | 1.37 | 114.94 | 7.53 | ||
MC-1181 | 444.96 | 4 | 0 | 4.51 | 62.99 | 6.56 | ||
MC-1188 | 456.59 | 3 | 0 | 5.08 | 49.85 | 7.97 | ||
MC-1198 | 416.90 | 4 | 0 | 3.74 | 59.08 | 6.99 | ||
MC-1228 | 421.32 | 3 | 0 | 4.38 | 49.85 | 6.81 | ||
MC-1245 | 437.93 | 4 | 0 | 4.28 | 62.74 | 6.37 | ||
MC-1263 | 470.64 | 4 | 0 | 4.50 | 66.92 | 7.39 | ||
MC-1279 | 430.93 | 4 | 0 | 3.66 | 59.08 | 7.57 | ||
MC-1334 | 434.92 | 6 | 0 | 2.99 | 88.77 | 7.68 | ||
MC-1344 | 399.49 | 5 | 0 | 3.40 | 75.88 | 6.56 | ||
MC-1353 | 474.58 | 3 | 0 | 5.21 | 49.85 | 8.14 | ||
MC-1362 | 434.90 | 4 | 0 | 3.88 | 59.08 | 7.16 | ||
MC-1367 | 477.03 | 4 | 0 | 4.59 | 66.92 | 7.08 | ||
MC-1390 | 486.61 | 4 | 0 | 5.08 | 59.08 | 8.61 | ||
MC-1392 | 470.61 | 3 | 0 | 5.38 | 49.85 | 8.19 | ||
MC-1403 | 483.06 | 5 | 0 | 4.65 | 66.92 | 6.91 | ||
MC-1419 | 452.57 | 3 | 0 | 5.30 | 49.85 | 7.63 | ||
MC-1421 | 422.57 | 3 | 0 | 4.42 | 49.85 | 8.10 | ||
MC-1434 | 514.59 | 4 | 0 | 4.51 | 66.92 | 8.00 | ||
MC-1435 | 414.59 | 3 | 0 | 4.90 | 49.85 | 8.17 | ||
MC-1436 | 436.60 | 3 | 0 | 4.81 | 49.85 | 8.72 | ||
MC-1438 | 434.58 | 3 | 0 | 5.08 | 49.85 | 7.13 | ||
MC-1474 | 455.00 | 3 | 0 | 5.43 | 49.85 | 7.36 | ||
MC-1479 | 414.59 | 3 | 0 | 4.90 | 49.85 | 8.17 | ||
MC-1486 | 478.54 | 3 | 0 | 4.96 | 49.85 | 7.75 | ||
MC-1507 | 499.45 | 3 | 0 | 5.54 | 49.85 | 7.51 | ||
MC-1514 | 400.56 | 3 | 0 | 4.65 | 49.85 | 7.96 | ||
MC-1521 | 413.52 | 5 | 0 | 3.78 | 75.88 | 7.13 | ||
MC-1548 | 477.00 | 3 | 0 | 5.34 | 49.85 | 7.86 | ||
MC-1552 | 535.48 | 3 | 0 | 5.84 | 49.85 | 8.59 | ||
MC-1553 | 488.62 | 4 | 0 | 4.85 | 66.92 | 7.88 | ||
MC-1566 | 469.02 | 3 | 0 | 5.82 | 49.85 | 7.92 | ||
MC-1576 | 461.56 | 5 | 0 | 4.37 | 75.88 | 7.62 | ||
MC-1578 | 428.62 | 3 | 0 | 5.29 | 49.85 | 8.80 | ||
MC-1583 | 477.99 | 4 | 0 | 4.73 | 62.74 | 7.80 | ||
MC-1587 | 478.54 | 3 | 0 | 4.96 | 49.85 | 7.75 | ||
MC-1593 | 448.61 | 3 | 0 | 5.47 | 49.85 | 7.69 | ||
MC-1606 | 491.03 | 3 | 0 | 5.73 | 49.85 | 8.43 | ||
MC-1617 | 422.57 | 3 | 0 | 4.42 | 49.85 | 7.37 | ||
MC-1623 | 492.57 | 3 | 0 | 5.35 | 49.85 | 8.31 | ||
MC-1631 | 455.00 | 3 | 0 | 5.43 | 49.85 | 7.36 | ||
MC-1639 | 422.57 | 3 | 0 | 4.56 | 49.85 | 8.51 | ||
MC-1669 | 450.62 | 3 | 0 | 5.20 | 49.85 | 9.35 | ||
MC-1685 | 572.10 | 5 | 0 | 6.69 | 75.88 | 9.04 | ||
MC-1687 | 538.67 | 6 | 0 | 4.25 | 85.38 | 8.91 | ||
MC-1691 | 436.60 | 3 | 0 | 4.95 | 49.85 | 9.14 | ||
MC-1720 | 471.00 | 4 | 0 | 4.80 | 59.08 | 7.76 | ||
MC-1727 | 433.94 | 5 | 0 | 4.15 | 75.88 | 7.02 | ||
MC-1735 | 486.61 | 4 | 0 | 5.08 | 59.08 | 8.61 | ||
MC-1739 | 450.62 | 3 | 0 | 5.34 | 49.85 | 9.79 | ||
MC-1743 | 453.97 | 3 | 1 | 4.82 | 65.64 | 6.42 | ||
MC-1755 | 416.90 | 4 | 0 | 3.74 | 59.08 | 6.99 | ||
MC-1776 | 472.58 | 4 | 0 | 4.69 | 59.08 | 8.03 | ||
MC-1805 | 478.56 | 4 | 0 | 4.21 | 66.92 | 6.99 | ||
MC-1844 | 442.56 | 3 | 0 | 4.68 | 49.85 | 7.40 | ||
MC-1849 | 513.48 | 3 | 0 | 5.93 | 49.85 | 8.07 | ||
MC-1855 | 477.00 | 3 | 0 | 5.34 | 49.85 | 7.86 | ||
MC-1885 | 418.92 | 5 | 0 | 3.25 | 67.67 | 6.80 | ||
MC-1914 | 422.86 | 3 | 0 | 4.00 | 49.85 | 6.69 | ||
MC-1915 | 436.60 | 3 | 0 | 4.95 | 49.85 | 9.14 | ||
MC-1923 | 440.97 | 3 | 0 | 4.61 | 49.85 | 6.81 | ||
MC-1927 | 402.88 | 5 | 0 | 2.82 | 75.63 | 6.46 | ||
MC-1940 | 386.54 | 3 | 0 | 4.26 | 49.85 | 7.35 | ||
MC-1945 | 491.03 | 3 | 0 | 5.73 | 49.85 | 8.43 | ||
MC-1953 | 456.61 | 4 | 0 | 4.24 | 66.92 | 6.86 | ||
MC-1954 | 400.56 | 3 | 0 | 4.51 | 49.85 | 7.57 | ||
MC-1970 | 421.32 | 3 | 0 | 4.38 | 49.85 | 6.81 | ||
MC-1971 | 428.62 | 3 | 0 | 5.43 | 49.85 | 9.23 | ||
MC-1975 | 439.94 | 3 | 1 | 4.14 | 65.64 | 6.47 | ||
MC-1997 | 430.89 | 5 | 0 | 3.46 | 68.31 | 5.99 | ||
MC-2006 | 434.58 | 3 | 0 | 5.16 | 49.85 | 7.46 | ||
MC-2011 | 496.60 | 4 | 0 | 4.37 | 66.92 | 7.83 | ||
MC-2084 | 530.69 | 6 | 0 | 4.73 | 85.38 | 8.97 | ||
MC-2115 | 485.42 | 3 | 0 | 5.15 | 49.85 | 6.96 | ||
MC-2137 | 430.94 | 4 | 1 | 3.33 | 78.53 | 6.27 | ||
MC-2148 | 475.42 | 3 | 0 | 5.69 | 49.85 | 7.26 | ||
MC-2170 | 440.97 | 3 | 0 | 5.04 | 49.85 | 6.81 | ||
MC-2175 | 470.64 | 4 | 0 | 4.38 | 66.92 | 7.39 | ||
MC-2177 | 475.42 | 3 | 0 | 5.69 | 49.85 | 7.26 | ||
MC-2205 | 422.86 | 3 | 0 | 4.00 | 49.85 | 6.69 | ||
MC-2223 | 491.05 | 4 | 0 | 4.73 | 66.92 | 7.62 | ||
MC-2230 | 426.58 | 4 | 0 | 4.38 | 49.85 | 6.72 | ||
MC-2249 | 456.61 | 4 | 0 | 4.24 | 66.92 | 6.86 | ||
MC-2302 | 491.03 | 3 | 0 | 5.73 | 49.85 | 8.43 | ||
MC-2307 | 492.64 | 3 | 0 | 5.72 | 49.85 | 7.31 | ||
MC-2340 | 454.64 | 4 | 0 | 5.16 | 49.85 | 7.85 | ||
MC-2341 | 470.56 | 3 | 0 | 5.44 | 49.85 | 7.80 | ||
MC-2357 | 422.86 | 3 | 0 | 4.00 | 49.85 | 6.69 | ||
MC-2362 | 440.97 | 3 | 0 | 5.04 | 49.85 | 6.81 | ||
MC-2366 | 474.58 | 3 | 0 | 5.21 | 49.85 | 8.14 | ||
MC-2370 | 447.54 | 5 | 0 | 3.98 | 75.88 | 7.07 | ||
MC-2390 | 478.56 | 4 | 0 | 4.21 | 66.92 | 6.99 | ||
MC-2413 | 450.58 | 4 | 0 | 4.78 | 59.08 | 7.53 | ||
MC-2415 | 474.52 | 3 | 0 | 5.40 | 49.85 | 7.14 | ||
MC-2439 | 474.60 | 4 | 0 | 4.38 | 66.92 | 7.04 | ||
MC-2448 | 401.89 | 4 | 0 | 3.05 | 62.74 | 6.87 | ||
MC-2466 | 431.92 | 6 | 0 | 2.58 | 78.87 | 7.10 | ||
MC-2508 | 436.55 | 4 | 0 | 4.39 | 59.08 | 6.98 | ||
MC-2526 | 511.47 | 4 | 0 | 5.24 | 66.92 | 7.53 | ||
MC-2533 | 386.54 | 3 | 0 | 4.12 | 49.85 | 6.31 | ||
MC-2547 | 400.56 | 3 | 0 | 4.51 | 49.85 | 7.57 | ||
MC-2562 | 436.55 | 4 | 0 | 4.39 | 59.08 | 6.98 | ||
MC-2599 | 430.93 | 4 | 0 | 3.66 | 59.08 | 7.57 | ||
MC-2612 | 418.92 | 4 | 1 | 3.16 | 78.53 | 7.52 | ||
MC-2621 | 405.88 | 5 | 0 | 3.28 | 75.88 | 6.57 | ||
MC-2668 | 418.92 | 5 | 0 | 2.78 | 67.67 | 7.14 | ||
MC-2714 | 550.10 | 5 | 0 | 6.78 | 75.88 | 8.56 | ||
MC-2715 | 524.58 | 3 | 0 | 6.09 | 49.85 | 8.71 | ||
MC-2721 | 446.93 | 5 | 0 | 3.74 | 68.31 | 7.63 | ||
MC-2725 | 506.62 | 4 | 0 | 4.99 | 66.92 | 8.06 | ||
MC-2727 | 419.91 | 5 | 0 | 3.84 | 75.88 | 6.80 | ||
MC-2733 | 438.54 | 3 | 0 | 4.91 | 49.85 | 7.08 | ||
MC-2740 | 456.53 | 3 | 0 | 5.05 | 49.85 | 7.26 | ||
MC-2759 | 537.08 | 6 | 0 | 4.60 | 85.38 | 8.32 | ||
MC-2767 | 535.06 | 6 | 0 | 4.36 | 85.38 | 7.32 | ||
MC-2790 | 464.61 | 4 | 0 | 5.17 | 59.08 | 8.09 | ||
MC-2793 | 421.92 | 4 | 0 | 2.43 | 70.16 | 7.36 | ||
MC-2818 | 454.96 | 5 | 0 | 3.61 | 67.15 | 6.65 | ||
MC-2830 | 508.59 | 5 | 0 | 4.54 | 76.15 | 7.91 | ||
MC-2864 | 427.89 | 6 | 0 | 2.77 | 80.04 | 5.85 | ||
MC-2890 | 492.59 | 4 | 0 | 4.35 | 66.92 | 7.52 | ||
MC-2892 | 476.66 | 3 | 0 | 6.04 | 49.85 | 8.84 | ||
MC-2903 | 490.52 | 4 | 0 | 5.28 | 59.08 | 7.52 | ||
MC-2925 | 472.61 | 5 | 0 | 3.94 | 76.15 | 7.24 | ||
MC-2940 | 526.66 | 7 | 0 | 3.12 | 93.85 | 6.89 | ||
MC-2979 | 502.58 | 3 | 0 | 6.18 | 49.85 | 8.21 | ||
MC-3002 | 490.58 | 4 | 0 | 5.78 | 62.99 | 7.07 | ||
MC-3008 | 438.54 | 3 | 0 | 4.91 | 49.85 | 7.08 | ||
MC-3056 | 380.51 | 4 | 0 | 2.50 | 66.92 | 5.87 | ||
MC-3089 | 422.59 | 4 | 0 | 3.67 | 66.92 | 7.57 | ||
MC-3144 | 502.63 | 6 | 0 | 3.95 | 85.38 | 7.86 | ||
MC-3154 | 440.93 | 4 | 1 | 3.91 | 78.53 | 6.13 | ||
MC-3175 | 478.56 | 4 | 0 | 4.21 | 66.92 | 6.99 | ||
MC-3193 | 514.64 | 6 | 0 | 4.10 | 85.38 | 7.39 | ||
MC-3203 | 499.45 | 3 | 0 | 5.08 | 49.85 | 7.51 | ||
MC-3234 | 502.68 | 6 | 0 | 4.24 | 84.74 | 8.16 | ||
MC-3242 | 460.60 | 6 | 0 | 3.15 | 84.74 | 6.85 | ||
MC-3243 | 522.04 | 5 | 0 | 6.00 | 75.88 | 7.51 | ||
MC-3265 | 506.65 | 7 | 0 | 3.78 | 93.22 | 7.59 | ||
MC-3267 | 460.57 | 4 | 0 | 4.07 | 66.92 | 6.81 | ||
MC-3285 | 490.60 | 5 | 0 | 4.08 | 76.15 | 7.42 | ||
MC-3537 | 497.59 | 8 | 1 | 1.26 | 117.86 | 8.74 | ||
MC-3538 | 458.56 | 7 | 2 | 1.97 | 112.82 | 8.79 | ||
MC-3539 | 458.56 | 7 | 2 | 1.97 | 112.82 | 8.79 | ||
MC-3545 | 572.69 | 10 | 1 | 2.31 | 139.98 | 9.85 | ||
MC-3547 | 572.69 | 10 | 1 | 2.31 | 139.98 | 9.85 | ||
MC-3550 | 457.58 | 7 | 1 | 1.50 | 100.79 | 8.96 | ||
MC-3552 | 457.58 | 7 | 1 | 1.50 | 100.79 | 8.96 | ||
MC-3554 | 510.60 | 9 | 1 | 2.23 | 126.82 | 8.67 | ||
MC-3555 | 510.60 | 9 | 1 | 2.23 | 126.82 | 8.67 | ||
MC-3556 | 518.62 | 9 | 2 | 1.98 | 131.28 | 10.09 | ||
MC-3558 | 473.57 | 8 | 1 | 2.24 | 110.02 | 9.00 | ||
MC-3560 | 483.60 | 10 | 1 | -0.14 | 135.68 | 8.21 | ||
MC-3563 | 521.66 | 8 | 1 | 3.73 | 92.95 | 9.86 | ||
MC-3565 | 521.66 | 8 | 1 | 3.73 | 92.95 | 9.86 | ||
MC-3572 | 563.70 | 9 | 3 | 2.77 | 138.84 | 10.45 | ||
MC-3574 | 563.70 | 9 | 3 | 2.77 | 138.84 | 10.45 | ||
MC-3576 | 473.57 | 8 | 1 | 2.07 | 110.02 | 9.41 | ||
MC-3577 | 417.53 | 8 | 1 | -0.31 | 117.86 | 7.93 | ||
MC-3578 | 497.59 | 6 | 1 | 2.92 | 97.41 | 9.44 | ||
MC-3579 | 497.59 | 6 | 1 | 2.92 | 97.41 | 9.44 | ||
MC-3580 | 497.59 | 6 | 1 | 2.92 | 97.41 | 9.44 | ||
MC-3581 | 497.59 | 6 | 1 | 2.92 | 97.41 | 9.44 | ||
MC-3582 | 546.69 | 6 | 2 | 3.41 | 117.28 | 9.61 | ||
MC-3583 | 546.69 | 6 | 2 | 3.41 | 117.28 | 9.61 | ||
MC-3584 | 480.61 | 6 | 1 | 3.44 | 84.00 | 8.03 | ||
MC-3585 | 480.61 | 6 | 1 | 3.44 | 84.00 | 8.03 | ||
MC-3586 | 473.57 | 7 | 2 | 3.37 | 109.17 | 8.16 | ||
MC-3587 | 473.57 | 7 | 2 | 3.37 | 109.17 | 8.16 | ||
MC-3588 | 479.57 | 6 | 2 | 2.72 | 96.97 | 7.93 | ||
MC-3589 | 479.57 | 6 | 2 | 2.72 | 96.97 | 7.93 | ||
MC-3590 | 488.63 | 5 | 2 | 3.35 | 100.21 | 9.37 | ||
MC-3591 | 488.63 | 5 | 2 | 3.35 | 100.21 | 9.37 | ||
MC-3592 | 467.61 | 5 | 1 | 4.16 | 71.11 | 9.07 | ||
MC-3593 | 467.61 | 5 | 1 | 4.16 | 71.11 | 9.07 | ||
MC-3594 | 489.56 | 5 | 1 | 3.93 | 71.11 | 8.80 | ||
MC-3595 | 489.56 | 5 | 1 | 3.93 | 71.11 | 8.80 | ||
MC-3596 | 561.63 | 8 | 1 | 2.98 | 106.00 | 9.31 | ||
MC-3597 | 561.63 | 8 | 1 | 2.98 | 106.00 | 9.31 | ||
MC-3598 | 565.59 | 7 | 1 | 4.43 | 89.57 | 9.09 | ||
MC-3599 | 565.59 | 7 | 1 | 4.43 | 89.57 | 9.09 | ||
MC-3600 | 613.12 | 7 | 3 | 5.63 | 138.27 | 10.15 | ||
MC-3601 | 613.12 | 7 | 3 | 5.63 | 138.27 | 10.15 | ||
MC-3602 | 613.12 | 7 | 3 | 5.63 | 138.27 | 10.15 | ||
MC-3603 | 613.12 | 7 | 3 | 5.63 | 138.27 | 10.15 | ||
MC-3604 | 573.74 | 6 | 2 | 5.28 | 96.03 | 10.54 | ||
MC-3605 | 527.62 | 7 | 1 | 2.93 | 106.64 | 10.09 | ||
MC-3606 | 527.62 | 7 | 1 | 2.93 | 106.64 | 10.09 | ||
MC-3607 | 474.99 | 5 | 3 | 4.08 | 91.93 | 8.54 | ||
MC-3608 | 474.99 | 5 | 3 | 4.08 | 91.93 | 8.54 | ||
MC-3609 | 563.56 | 6 | 1 | 3.75 | 88.18 | 10.10 | ||
MC-3610 | 563.56 | 6 | 1 | 3.75 | 88.18 | 10.10 | ||
MC-3611 | 563.56 | 6 | 1 | 3.75 | 88.18 | 10.10 | ||
MC-3612 | 563.56 | 6 | 1 | 3.75 | 88.18 | 10.10 | ||
MC-3613 | 545.60 | 7 | 1 | 1.76 | 122.32 | 9.06 | ||
MC-3614 | 545.60 | 7 | 1 | 1.76 | 122.32 | 9.06 | ||
MC-3615 | 524.66 | 7 | 1 | 3.45 | 93.23 | 9.71 | ||
MC-3616 | 513.64 | 7 | 1 | 3.29 | 89.57 | 10.31 | ||
MC-3617 | 501.63 | 5 | 2 | 4.70 | 79.90 | 8.58 | ||
MC-3618 | 553.68 | 7 | 2 | 4.37 | 106.20 | 9.11 | ||
MC-4576 | 443.59 | 7 | 1 | 2.24 | 83.72 | 8.78 | ||
MC-4577 | 443.59 | 7 | 1 | 2.24 | 83.72 | 8.78 |
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