MC-0979
| Name | |||
|---|---|---|---|
| Unique ID | MC-0979 | ||
| Original ID | BAS_52168495 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | ZWJRMILIWHQVOM-UHFFFAOYSA-N | ||
| Isomeric SMILES | CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)Cc1csc(C)n1)C2 | ||
| SMILES (Ring) | C1=COCCCCCNCCNC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -5.983 | ||
| Unit | |||
| Standardized Value | -5.98 | ||
| Molecule Descriptors | |||
| MW (Da) | 431.56 | NRotB | 4 |
| HBA | 6 | Kier Index (Φ) | 8.07 |
| HBD | 1 | AR | 0.23 |
| cLogP | 3.10 | Fsp3 | 0.50 |
| TPSA (Å2) | 80.76 | MRS | 13 |
| 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-0233 |  |
554.74 | 5 | 2 | 4.76 | 73.91 | 10.41 | |
| MC-0765 |  |
432.56 | 6 | 1 | 1.34 | 74.35 | 8.97 | |
| MC-0834 |  |
460.62 | 6 | 1 | 2.12 | 74.35 | 9.81 | |
| MC-0876 |  |
532.73 | 5 | 1 | 4.46 | 65.12 | 9.89 | |
| MC-0886 |  |
431.58 | 5 | 1 | 2.82 | 71.11 | 9.00 | |
| MC-0919 |  |
478.64 | 5 | 2 | 3.19 | 73.91 | 9.14 | |
| MC-0986 |  |
424.54 | 4 | 1 | 3.64 | 67.87 | 8.33 | |
| MC-0992 |  |
449.60 | 4 | 2 | 4.04 | 70.67 | 8.36 | |
| MC-0995 |  |
467.61 | 5 | 3 | 3.11 | 90.90 | 9.91 | |
| MC-1009 |  |
428.53 | 6 | 1 | 2.77 | 85.69 | 8.75 | |
| MC-1014 |  |
499.66 | 4 | 1 | 4.68 | 61.88 | 9.72 | |
| MC-1050 |  |
428.50 | 4 | 1 | 3.48 | 67.87 | 8.27 | |
| MC-1052 |  |
508.66 | 6 | 1 | 2.77 | 74.35 | 10.34 | |
| MC-1071 |  |
410.51 | 4 | 1 | 3.34 | 67.87 | 8.12 | |
| MC-1080 |  |
374.48 | 4 | 1 | 2.89 | 67.87 | 6.96 | |
| MC-1092 |  |
418.53 | 5 | 1 | 3.05 | 77.10 | 8.81 | |
| MC-1098 |  |
424.54 | 4 | 1 | 3.64 | 67.87 | 8.33 | |
| MC-1115 |  |
437.58 | 4 | 1 | 3.85 | 61.88 | 9.11 | |
| MC-1136 |  |
472.59 | 5 | 2 | 4.32 | 83.56 | 8.46 | |
| MC-1140 |  |
439.56 | 5 | 1 | 3.51 | 80.76 | 9.35 | |
| MC-1225 |  |
465.55 | 7 | 1 | 2.93 | 98.58 | 7.95 | |
| MC-1227 |  |
418.53 | 5 | 1 | 3.05 | 77.10 | 8.81 | |
| MC-1253 |  |
424.54 | 4 | 1 | 3.73 | 67.87 | 8.76 | |
| MC-1259 |  |
435.57 | 4 | 1 | 3.60 | 61.88 | 7.78 | |
| MC-1303 |  |
464.61 | 5 | 1 | 2.76 | 65.12 | 8.55 | |
| MC-1309 |  |
454.57 | 5 | 1 | 3.73 | 77.10 | 9.42 | |
| MC-1333 |  |
402.54 | 4 | 1 | 3.67 | 67.87 | 8.20 | |
| MC-1336 |  |
454.57 | 5 | 1 | 3.73 | 77.10 | 9.42 | |
| MC-1351 |  |
402.54 | 4 | 1 | 3.67 | 67.87 | 8.20 | |
| MC-1366 |  |
527.67 | 6 | 1 | 3.72 | 78.01 | 9.06 | |
| MC-1384 |  |
429.52 | 6 | 1 | 2.94 | 93.90 | 7.92 | |
| MC-1416 |  |
456.59 | 6 | 1 | 3.08 | 85.69 | 8.74 | |
| MC-1422 |  |
456.54 | 6 | 1 | 3.18 | 86.33 | 9.23 | |
| MC-1459 |  |
378.47 | 5 | 1 | 2.13 | 77.10 | 8.91 | |
| MC-1489 |  |
465.59 | 5 | 2 | 3.28 | 79.90 | 8.93 | |
| MC-1503 |  |
444.96 | 4 | 1 | 3.99 | 67.87 | 8.59 | |
| MC-1526 |  |
492.66 | 5 | 1 | 3.53 | 65.12 | 9.36 | |
| MC-1572 |  |
417.55 | 5 | 1 | 2.58 | 71.11 | 8.81 | |
| MC-1605 |  |
485.63 | 4 | 1 | 4.64 | 61.88 | 9.11 | |
| MC-1647 |  |
449.55 | 5 | 1 | 3.90 | 72.80 | 7.17 | |
| MC-1659 |  |
479.62 | 5 | 2 | 3.21 | 82.11 | 9.14 | |
| MC-1670 |  |
484.59 | 6 | 1 | 3.74 | 86.33 | 10.07 | |
| MC-1681 |  |
360.45 | 4 | 1 | 2.50 | 67.87 | 6.36 | |
| MC-1730 |  |
445.52 | 7 | 1 | 2.72 | 103.13 | 8.77 | |
| MC-1740 |  |
515.65 | 5 | 2 | 4.00 | 82.11 | 10.30 | |
| MC-1857 |  |
400.48 | 6 | 1 | 1.99 | 85.69 | 7.49 | |
| MC-1863 |  |
491.63 | 5 | 2 | 3.50 | 82.11 | 7.87 | |
| MC-1864 |  |
456.54 | 6 | 1 | 3.18 | 86.33 | 9.23 | |
| MC-1896 |  |
334.42 | 4 | 1 | 2.11 | 67.87 | 6.90 | |
| MC-1900 |  |
493.65 | 5 | 2 | 3.60 | 82.11 | 9.76 | |
| MC-1917 |  |
451.61 | 4 | 2 | 4.29 | 70.67 | 9.76 | |
| MC-1946 |  |
376.50 | 4 | 1 | 3.14 | 67.87 | 8.42 | |
| MC-2004 |  |
411.50 | 5 | 1 | 2.73 | 80.76 | 8.06 | |
| MC-2029 |  |
421.54 | 4 | 2 | 3.26 | 70.67 | 7.20 | |
| MC-2042 |  |
437.58 | 4 | 2 | 3.75 | 70.67 | 9.11 | |
| MC-2154 |  |
428.53 | 6 | 1 | 2.46 | 85.69 | 8.32 | |
| MC-2157 |  |
428.53 | 6 | 1 | 2.46 | 85.69 | 8.32 | |
| MC-2162 |  |
479.62 | 5 | 2 | 3.21 | 82.11 | 9.14 | |
| MC-2211 |  |
423.56 | 4 | 2 | 3.51 | 70.67 | 8.47 | |
| MC-2286 |  |
440.54 | 5 | 1 | 3.34 | 77.10 | 8.78 | |
| MC-2303 |  |
364.44 | 5 | 1 | 1.74 | 77.10 | 8.21 | |
| MC-2361 |  |
426.51 | 5 | 1 | 3.42 | 77.10 | 8.15 | |
| MC-2436 |  |
390.52 | 4 | 1 | 3.53 | 67.87 | 8.15 | |
| MC-2564 |  |
472.56 | 5 | 1 | 4.09 | 77.10 | 10.00 | |
| MC-2646 |  |
449.55 | 5 | 1 | 3.75 | 72.80 | 7.50 | |
| MC-2684 |  |
440.54 | 5 | 1 | 3.48 | 77.10 | 8.78 | |
| MC-2760 |  |
406.52 | 6 | 1 | 2.91 | 77.10 | 8.76 | |
| MC-2785 |  |
442.56 | 6 | 1 | 2.77 | 85.69 | 8.53 | |
| MC-2811 |  |
468.48 | 6 | 1 | 3.01 | 85.69 | 8.18 | |
| MC-2812 |  |
467.61 | 5 | 3 | 3.26 | 90.90 | 10.88 | |
| MC-2843 |  |
454.52 | 6 | 1 | 3.06 | 86.33 | 7.54 | |
| MC-2854 |  |
428.53 | 6 | 1 | 2.69 | 85.69 | 8.32 | |
| MC-2987 |  |
465.59 | 5 | 2 | 2.96 | 82.11 | 8.55 | |
| MC-2989 |  |
429.52 | 7 | 1 | 2.00 | 98.58 | 7.86 | |
| MC-3025 |  |
377.48 | 5 | 1 | 1.65 | 71.11 | 8.38 | |
| MC-3082 |  |
528.66 | 7 | 1 | 3.12 | 90.90 | 9.01 | |
| MC-3091 |  |
428.53 | 6 | 1 | 2.77 | 85.69 | 8.75 | |
| MC-3111 |  |
439.56 | 5 | 3 | 2.48 | 90.90 | 9.07 | |
| MC-3125 |  |
429.52 | 7 | 1 | 2.16 | 98.58 | 8.69 | |
| MC-3179 |  |
401.47 | 7 | 1 | 1.38 | 98.58 | 7.43 | |
| MC-3255 |  |
469.58 | 6 | 3 | 1.79 | 102.34 | 9.88 | |
| MC-3280 |  |
455.56 | 6 | 4 | 1.45 | 111.13 | 9.68 | |
| MC-3299 |  |
464.57 | 5 | 2 | 1.94 | 90.98 | 8.14 | |
| MC-3301 |  |
424.54 | 4 | 1 | 3.64 | 67.87 | 8.33 | |
| MC-3355 |  |
505.62 | 6 | 4 | 2.42 | 119.58 | 9.67 | |
| MC-3372 |  |
494.64 | 6 | 2 | 2.12 | 85.35 | 9.72 | |
| MC-3378 |  |
437.54 | 5 | 2 | 2.18 | 82.11 | 7.40 | |
| MC-3380 |  |
465.59 | 5 | 2 | 2.96 | 82.11 | 8.55 | |
| MC-3386 |  |
539.72 | 4 | 1 | 5.60 | 61.88 | 9.86 |
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