MC-2750
Name | |||
---|---|---|---|
Unique ID | MC-2750 | ||
Original ID | BAS_52172768 (Rzepiela et al., 2022) | ||
Common Name | |||
Structure Representations | |||
InchiKey | BOPZIBAGXUDPSA-UHFFFAOYSA-N | ||
Isomeric SMILES | Cc1cccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c1 | ||
SMILES (Ring) | C1CCCNCCCOCCNCCC1 | ||
Permeability | |||
Assay | PAMPA | ||
Endpoint | Log Peff | ||
Value | -6.699 | ||
Unit | |||
Standardized Value | -6.70 | ||
Molecule Descriptors | |||
MW (Da) | 450.58 | NRotB | 2 |
HBA | 4 | Kier Index (Φ) | 7.33 |
HBD | 1 | AR | 0.20 |
cLogP | 3.92 | Fsp3 | 0.48 |
TPSA (Å2) | 70.08 | MRS | 15 |
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-0164 | 346.47 | 4 | 1 | 2.71 | 50.80 | 6.32 | ||
MC-0268 | 473.62 | 5 | 1 | 4.51 | 65.90 | 7.30 | ||
MC-0276 | 482.62 | 6 | 1 | 3.74 | 71.47 | 8.88 | ||
MC-0481 | 466.58 | 6 | 1 | 3.70 | 71.47 | 6.92 | ||
MC-0520 | 484.64 | 5 | 1 | 2.53 | 82.19 | 8.65 | ||
MC-0611 | 457.62 | 5 | 1 | 2.78 | 73.32 | 8.25 | ||
MC-0614 | 471.64 | 5 | 1 | 3.02 | 73.32 | 8.48 | ||
MC-0669 | 475.63 | 4 | 2 | 4.38 | 68.80 | 7.40 | ||
MC-0699 | 471.64 | 5 | 0 | 3.29 | 62.32 | 8.48 | ||
MC-0725 | 445.60 | 5 | 0 | 2.90 | 62.32 | 8.93 | ||
MC-0751 | 521.72 | 6 | 1 | 2.71 | 90.39 | 9.30 | ||
MC-0763 | 471.64 | 5 | 0 | 3.43 | 62.32 | 8.84 | ||
MC-0768 | 443.59 | 5 | 1 | 2.13 | 73.32 | 7.36 | ||
MC-0770 | 332.44 | 4 | 2 | 2.05 | 61.80 | 5.74 | ||
MC-0779 | 485.67 | 5 | 0 | 3.68 | 62.32 | 9.06 | ||
MC-0827 | 499.66 | 6 | 1 | 1.29 | 85.43 | 8.85 | ||
MC-0867 | 489.66 | 4 | 2 | 4.77 | 68.80 | 7.93 | ||
MC-0884 | 486.66 | 6 | 0 | 2.19 | 65.56 | 9.03 | ||
MC-0925 | 457.64 | 6 | 1 | 3.66 | 65.90 | 7.81 | ||
MC-0956 | 472.63 | 6 | 1 | 1.54 | 76.56 | 8.45 | ||
MC-0958 | 437.58 | 5 | 1 | 3.67 | 65.90 | 7.43 | ||
MC-0960 | 318.46 | 4 | 2 | 2.41 | 44.73 | 5.92 | ||
MC-0963 | 457.62 | 5 | 1 | 2.78 | 73.32 | 8.25 | ||
MC-1056 | 502.62 | 4 | 2 | 3.84 | 94.74 | 7.17 | ||
MC-1097 | 426.52 | 5 | 2 | 2.33 | 98.76 | 6.56 | ||
MC-1201 | 455.56 | 6 | 1 | 3.21 | 96.11 | 7.02 | ||
MC-1211 | 538.68 | 6 | 0 | 4.60 | 77.54 | 10.09 | ||
MC-1280 | 459.59 | 6 | 1 | 1.62 | 82.55 | 8.22 | ||
MC-1285 | 475.59 | 4 | 2 | 4.09 | 85.87 | 6.77 | ||
MC-1296 | 566.70 | 6 | 0 | 5.58 | 76.90 | 8.13 | ||
MC-1325 | 476.62 | 4 | 1 | 3.71 | 70.08 | 7.09 | ||
MC-1343 | 479.58 | 6 | 2 | 2.34 | 117.86 | 7.53 | ||
MC-1372 | 480.60 | 5 | 1 | 3.68 | 79.31 | 8.29 | ||
MC-1375 | 499.05 | 4 | 0 | 4.84 | 59.08 | 8.68 | ||
MC-1380 | 513.08 | 4 | 0 | 5.23 | 59.08 | 9.27 | ||
MC-1396 | 470.65 | 4 | 0 | 4.92 | 59.08 | 8.87 | ||
MC-1440 | 488.59 | 6 | 1 | 3.55 | 95.86 | 7.13 | ||
MC-1470 | 503.60 | 5 | 2 | 3.24 | 107.63 | 7.12 | ||
MC-1494 | 472.53 | 4 | 1 | 3.88 | 70.08 | 7.46 | ||
MC-1564 | 499.05 | 4 | 1 | 4.58 | 70.08 | 8.68 | ||
MC-1575 | 466.58 | 6 | 0 | 3.36 | 84.86 | 7.77 | ||
MC-1630 | 454.57 | 6 | 0 | 2.99 | 76.90 | 7.32 | ||
MC-1637 | 442.60 | 4 | 1 | 3.87 | 70.08 | 7.72 | ||
MC-1655 | 453.54 | 7 | 2 | 1.98 | 121.88 | 7.08 | ||
MC-1660 | 465.59 | 5 | 0 | 3.96 | 71.97 | 7.83 | ||
MC-1673 | 485.65 | 6 | 0 | 3.95 | 71.97 | 8.21 | ||
MC-1679 | 485.02 | 4 | 1 | 4.19 | 70.08 | 8.11 | ||
MC-1690 | 478.63 | 4 | 0 | 4.58 | 59.08 | 8.80 | ||
MC-1693 | 480.56 | 6 | 2 | 2.46 | 112.07 | 7.53 | ||
MC-1702 | 485.61 | 7 | 2 | 2.40 | 117.86 | 7.35 | ||
MC-1726 | 479.58 | 6 | 2 | 2.34 | 117.86 | 7.53 | ||
MC-1763 | 451.57 | 5 | 0 | 3.66 | 71.97 | 7.60 | ||
MC-1764 | 503.60 | 5 | 2 | 3.24 | 107.63 | 7.12 | ||
MC-1792 | 483.53 | 4 | 1 | 3.39 | 78.95 | 8.43 | ||
MC-1796 | 526.08 | 4 | 1 | 4.33 | 78.95 | 9.09 | ||
MC-1813 | 464.61 | 4 | 0 | 4.57 | 59.08 | 7.88 | ||
MC-1818 | 388.51 | 4 | 0 | 2.97 | 59.08 | 6.94 | ||
MC-1846 | 471.62 | 6 | 0 | 4.02 | 71.97 | 7.65 | ||
MC-1861 | 467.57 | 6 | 1 | 3.01 | 92.20 | 7.67 | ||
MC-1872 | 531.58 | 4 | 1 | 4.38 | 78.95 | 8.28 | ||
MC-1876 | 494.59 | 6 | 1 | 2.76 | 101.07 | 8.07 | ||
MC-1897 | 580.73 | 6 | 0 | 5.51 | 76.90 | 8.63 | ||
MC-1903 | 489.62 | 4 | 1 | 4.74 | 74.87 | 7.28 | ||
MC-1912 | 452.56 | 6 | 0 | 3.05 | 84.86 | 7.54 | ||
MC-1913 | 485.02 | 4 | 1 | 4.19 | 70.08 | 8.11 | ||
MC-1918 | 445.56 | 5 | 1 | 2.08 | 88.18 | 8.50 | ||
MC-1922 | 503.64 | 4 | 2 | 4.41 | 85.87 | 7.79 | ||
MC-1942 | 465.59 | 5 | 0 | 3.96 | 71.97 | 7.83 | ||
MC-1948 | 489.62 | 4 | 2 | 4.02 | 85.87 | 7.28 | ||
MC-1978 | 453.54 | 5 | 2 | 2.08 | 107.63 | 6.96 | ||
MC-1980 | 572.68 | 7 | 2 | 2.02 | 148.34 | 8.99 | ||
MC-1993 | 513.08 | 4 | 0 | 5.23 | 59.08 | 9.27 | ||
MC-2001 | 501.02 | 5 | 1 | 4.02 | 79.31 | 8.52 | ||
MC-2024 | 452.56 | 6 | 2 | 2.58 | 108.99 | 7.13 | ||
MC-2051 | 480.61 | 6 | 0 | 3.67 | 84.86 | 8.00 | ||
MC-2054 | 499.01 | 5 | 1 | 3.41 | 91.84 | 7.90 | ||
MC-2065 | 430.59 | 4 | 1 | 3.73 | 70.08 | 7.63 | ||
MC-2073 | 442.60 | 4 | 1 | 3.87 | 70.08 | 7.72 | ||
MC-2076 | 503.64 | 4 | 1 | 4.67 | 74.87 | 7.79 | ||
MC-2077 | 452.56 | 6 | 2 | 2.58 | 108.99 | 7.13 | ||
MC-2083 | 491.59 | 6 | 1 | 3.53 | 100.65 | 7.18 | ||
MC-2088 | 543.69 | 6 | 2 | 2.58 | 116.25 | 9.06 | ||
MC-2090 | 504.59 | 6 | 2 | 2.63 | 120.52 | 7.07 | ||
MC-2105 | 494.63 | 5 | 1 | 3.93 | 79.31 | 8.86 | ||
MC-2113 | 493.65 | 5 | 0 | 4.33 | 62.32 | 8.52 | ||
MC-2121 | 549.73 | 6 | 0 | 3.01 | 96.46 | 9.70 | ||
MC-2122 | 512.05 | 4 | 1 | 3.94 | 78.95 | 8.52 | ||
MC-2123 | 414.55 | 4 | 0 | 3.36 | 59.08 | 6.61 | ||
MC-2150 | 452.56 | 6 | 0 | 3.05 | 84.86 | 7.54 | ||
MC-2158 | 479.58 | 6 | 2 | 2.34 | 117.86 | 7.53 | ||
MC-2172 | 454.57 | 6 | 0 | 2.99 | 76.90 | 7.32 | ||
MC-2174 | 481.59 | 6 | 0 | 3.66 | 81.20 | 8.23 | ||
MC-2179 | 444.62 | 4 | 0 | 4.38 | 59.08 | 8.21 | ||
MC-2182 | 534.68 | 7 | 0 | 4.85 | 84.86 | 8.22 | ||
MC-2183 | 490.64 | 4 | 0 | 4.36 | 59.08 | 7.61 | ||
MC-2192 | 452.56 | 6 | 0 | 3.05 | 84.86 | 7.54 | ||
MC-2194 | 504.63 | 5 | 1 | 4.44 | 87.76 | 7.46 | ||
MC-2195 | 457.60 | 6 | 1 | 3.37 | 82.97 | 7.10 | ||
MC-2206 | 489.62 | 5 | 1 | 4.10 | 75.01 | 7.01 | ||
MC-2208 | 512.62 | 5 | 0 | 4.56 | 68.31 | 9.39 | ||
MC-2210 | 475.59 | 4 | 2 | 4.09 | 85.87 | 6.77 | ||
MC-2224 | 503.60 | 6 | 1 | 3.81 | 100.65 | 7.68 | ||
MC-2245 | 454.57 | 6 | 0 | 2.84 | 76.90 | 7.65 | ||
MC-2255 | 464.61 | 4 | 0 | 4.57 | 59.08 | 7.88 | ||
MC-2262 | 467.57 | 6 | 1 | 1.94 | 96.77 | 7.49 | ||
MC-2267 | 466.58 | 6 | 1 | 3.24 | 97.99 | 7.67 | ||
MC-2285 | 515.05 | 5 | 0 | 4.68 | 68.31 | 9.10 | ||
MC-2289 | 471.60 | 5 | 0 | 2.42 | 79.39 | 7.76 | ||
MC-2305 | 517.67 | 5 | 0 | 4.68 | 64.01 | 8.03 | ||
MC-2317 | 480.56 | 6 | 1 | 3.34 | 88.54 | 6.81 | ||
MC-2318 | 432.56 | 5 | 0 | 2.98 | 68.31 | 8.72 | ||
MC-2325 | 516.64 | 5 | 1 | 3.85 | 83.88 | 7.40 | ||
MC-2327 | 469.63 | 4 | 1 | 3.63 | 78.95 | 8.11 | ||
MC-2335 | 483.65 | 4 | 1 | 4.02 | 78.95 | 8.68 | ||
MC-2343 | 455.56 | 7 | 0 | 2.24 | 89.79 | 7.59 | ||
MC-2346 | 502.62 | 4 | 2 | 3.84 | 94.74 | 7.17 | ||
MC-2349 | 464.61 | 4 | 0 | 4.19 | 59.08 | 8.22 | ||
MC-2372 | 544.65 | 7 | 0 | 4.49 | 94.09 | 8.78 | ||
MC-2375 | 489.62 | 4 | 1 | 4.74 | 74.87 | 7.28 | ||
MC-2396 | 456.50 | 4 | 1 | 3.64 | 70.08 | 8.03 | ||
MC-2408 | 467.57 | 5 | 2 | 2.39 | 107.63 | 7.19 | ||
MC-2410 | 486.61 | 6 | 1 | 1.38 | 91.42 | 8.62 | ||
MC-2411 | 467.57 | 6 | 1 | 3.01 | 92.20 | 7.67 | ||
MC-2419 | 468.60 | 6 | 0 | 3.30 | 76.90 | 7.56 | ||
MC-2432 | 418.53 | 5 | 0 | 2.59 | 68.31 | 8.10 | ||
MC-2433 | 487.60 | 5 | 1 | 4.16 | 82.97 | 7.18 | ||
MC-2437 | 458.58 | 7 | 2 | 2.64 | 108.99 | 6.95 | ||
MC-2441 | 464.61 | 4 | 0 | 4.57 | 59.08 | 7.88 | ||
MC-2469 | 470.65 | 4 | 0 | 4.92 | 59.08 | 8.87 | ||
MC-2472 | 440.54 | 6 | 1 | 2.34 | 87.90 | 6.79 | ||
MC-2500 | 496.60 | 6 | 1 | 3.38 | 88.54 | 8.70 | ||
MC-2503 | 503.64 | 4 | 1 | 3.46 | 78.95 | 7.49 | ||
MC-2510 | 465.59 | 5 | 0 | 3.96 | 71.97 | 7.83 | ||
MC-2530 | 472.61 | 7 | 1 | 3.30 | 97.99 | 7.50 | ||
MC-2532 | 444.58 | 5 | 1 | 1.61 | 82.19 | 8.12 | ||
MC-2540 | 441.53 | 6 | 1 | 2.90 | 96.11 | 6.79 | ||
MC-2559 | 468.57 | 4 | 0 | 4.40 | 59.08 | 7.83 | ||
MC-2594 | 494.59 | 6 | 1 | 2.76 | 101.07 | 8.07 | ||
MC-2603 | 498.60 | 5 | 1 | 3.90 | 79.31 | 8.80 | ||
MC-2642 | 526.08 | 4 | 1 | 4.33 | 78.95 | 9.09 | ||
MC-2655 | 438.53 | 6 | 1 | 2.40 | 95.86 | 6.99 | ||
MC-2671 | 457.60 | 6 | 0 | 3.72 | 71.97 | 7.42 | ||
MC-2673 | 443.59 | 4 | 1 | 3.09 | 78.95 | 8.15 | ||
MC-2679 | 473.61 | 6 | 0 | 2.28 | 71.55 | 8.80 | ||
MC-2697 | 528.05 | 5 | 1 | 3.78 | 88.18 | 8.92 | ||
MC-2705 | 486.56 | 4 | 0 | 4.54 | 59.08 | 8.00 | ||
MC-2709 | 557.71 | 6 | 1 | 3.23 | 105.25 | 9.63 | ||
MC-2747 | 443.57 | 6 | 1 | 3.06 | 82.97 | 6.87 | ||
MC-2758 | 508.66 | 5 | 0 | 4.59 | 68.31 | 9.45 | ||
MC-2768 | 437.54 | 5 | 1 | 3.00 | 82.97 | 7.05 | ||
MC-2769 | 451.57 | 5 | 0 | 3.66 | 71.97 | 7.60 | ||
MC-2782 | 504.55 | 4 | 1 | 4.62 | 70.08 | 7.88 | ||
MC-2799 | 442.60 | 4 | 0 | 4.14 | 59.08 | 7.72 | ||
MC-2802 | 466.58 | 6 | 1 | 3.24 | 97.99 | 7.67 | ||
MC-2809 | 518.58 | 4 | 0 | 5.28 | 59.08 | 8.42 | ||
MC-2823 | 468.57 | 4 | 0 | 4.40 | 59.08 | 7.83 | ||
MC-2824 | 454.54 | 4 | 1 | 3.75 | 70.08 | 7.28 | ||
MC-2829 | 428.57 | 4 | 0 | 3.75 | 59.08 | 7.16 | ||
MC-2834 | 456.63 | 4 | 0 | 4.53 | 59.08 | 8.29 | ||
MC-2840 | 440.54 | 6 | 1 | 2.19 | 87.90 | 7.09 | ||
MC-2844 | 464.61 | 4 | 1 | 3.84 | 70.08 | 7.88 | ||
MC-2847 | 440.54 | 6 | 1 | 2.34 | 87.90 | 6.79 | ||
MC-2848 | 486.01 | 5 | 0 | 4.31 | 71.97 | 8.06 | ||
MC-2856 | 489.62 | 4 | 1 | 4.74 | 74.87 | 7.28 | ||
MC-2860 | 416.56 | 4 | 0 | 3.60 | 59.08 | 7.75 | ||
MC-2868 | 450.58 | 4 | 1 | 3.92 | 70.08 | 7.33 | ||
MC-2872 | 441.57 | 4 | 1 | 2.85 | 78.95 | 7.01 | ||
MC-2877 | 467.57 | 6 | 1 | 3.01 | 92.20 | 7.67 | ||
MC-2884 | 450.58 | 4 | 0 | 4.26 | 59.08 | 7.65 | ||
MC-2899 | 470.60 | 6 | 1 | 2.82 | 91.84 | 7.27 | ||
MC-2908 | 466.58 | 6 | 1 | 3.24 | 97.99 | 7.67 | ||
MC-2913 | 457.62 | 4 | 1 | 3.48 | 78.95 | 8.03 | ||
MC-2916 | 438.53 | 6 | 1 | 2.40 | 95.86 | 6.99 | ||
MC-2919 | 400.52 | 4 | 1 | 2.70 | 70.08 | 6.09 | ||
MC-2924 | 471.62 | 6 | 1 | 3.30 | 82.97 | 7.65 | ||
MC-2933 | 521.66 | 5 | 1 | 3.69 | 88.18 | 9.26 | ||
MC-2953 | 464.61 | 4 | 1 | 4.22 | 70.08 | 7.57 | ||
MC-2954 | 428.57 | 4 | 0 | 3.75 | 59.08 | 7.16 | ||
MC-2956 | 450.58 | 4 | 1 | 3.54 | 70.08 | 7.65 | ||
MC-2962 | 489.62 | 4 | 1 | 4.74 | 74.87 | 7.28 | ||
MC-2967 | 482.58 | 6 | 1 | 2.96 | 104.98 | 7.42 | ||
MC-2968 | 481.57 | 4 | 1 | 3.50 | 78.95 | 7.68 | ||
MC-2971 | 452.56 | 6 | 2 | 2.58 | 108.99 | 7.13 | ||
MC-2985 | 480.60 | 5 | 0 | 4.03 | 68.31 | 8.64 | ||
MC-2997 | 480.60 | 5 | 0 | 4.27 | 68.31 | 8.29 | ||
MC-3000 | 480.60 | 5 | 0 | 4.27 | 68.31 | 8.29 | ||
MC-3004 | 485.02 | 4 | 0 | 4.91 | 59.08 | 8.11 | ||
MC-3021 | 466.58 | 5 | 1 | 3.37 | 79.31 | 8.06 | ||
MC-3026 | 464.61 | 4 | 1 | 3.92 | 70.08 | 8.22 | ||
MC-3028 | 466.58 | 6 | 1 | 3.24 | 97.99 | 7.67 | ||
MC-3036 | 481.59 | 6 | 0 | 3.66 | 81.20 | 8.23 | ||
MC-3040 | 498.02 | 4 | 1 | 4.01 | 78.95 | 7.96 | ||
MC-3046 | 489.62 | 4 | 1 | 4.74 | 74.87 | 7.28 | ||
MC-3049 | 559.68 | 7 | 1 | 2.92 | 128.47 | 9.14 | ||
MC-3051 | 468.57 | 4 | 0 | 4.40 | 59.08 | 7.83 | ||
MC-3055 | 481.57 | 4 | 1 | 3.50 | 78.95 | 7.68 | ||
MC-3058 | 457.57 | 5 | 1 | 1.77 | 90.39 | 7.22 | ||
MC-3067 | 481.59 | 6 | 0 | 3.66 | 81.20 | 8.23 | ||
MC-3074 | 464.61 | 4 | 1 | 3.84 | 70.08 | 7.88 | ||
MC-3080 | 530.63 | 8 | 1 | 3.46 | 123.77 | 8.19 | ||
MC-3092 | 388.51 | 4 | 1 | 2.70 | 70.08 | 6.94 | ||
MC-3120 | 481.59 | 6 | 0 | 3.66 | 81.20 | 8.23 | ||
MC-3128 | 418.53 | 5 | 1 | 2.33 | 79.31 | 8.10 | ||
MC-3131 | 505.62 | 6 | 0 | 4.33 | 85.11 | 7.74 | ||
MC-3133 | 469.63 | 4 | 1 | 3.63 | 78.95 | 8.11 | ||
MC-3138 | 494.63 | 5 | 1 | 3.93 | 79.31 | 8.86 | ||
MC-3141 | 501.02 | 5 | 1 | 4.02 | 79.31 | 8.52 | ||
MC-3148 | 428.57 | 4 | 1 | 3.48 | 70.08 | 7.16 | ||
MC-3151 | 530.67 | 5 | 1 | 3.78 | 83.88 | 7.91 | ||
MC-3168 | 468.57 | 4 | 1 | 3.67 | 70.08 | 7.83 | ||
MC-3220 | 477.60 | 4 | 1 | 3.67 | 78.95 | 7.73 | ||
MC-3231 | 528.05 | 5 | 1 | 3.78 | 88.18 | 8.92 | ||
MC-3232 | 506.65 | 5 | 1 | 3.43 | 82.19 | 8.36 | ||
MC-3247 | 481.59 | 6 | 0 | 3.66 | 81.20 | 8.23 | ||
MC-3252 | 468.55 | 6 | 1 | 2.34 | 104.83 | 7.62 | ||
MC-3274 | 483.61 | 7 | 0 | 2.86 | 89.79 | 8.05 | ||
MC-3282 | 535.71 | 6 | 1 | 2.35 | 107.46 | 9.13 | ||
MC-3284 | 454.57 | 5 | 1 | 3.29 | 87.76 | 7.32 | ||
MC-3376 | 431.58 | 5 | 0 | 2.51 | 62.32 | 8.32 | ||
MC-3385 | 505.66 | 5 | 1 | 3.35 | 73.32 | 8.11 |
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