MC-0939
| Name | |||
|---|---|---|---|
| Unique ID | MC-0939 | ||
| Original ID | BAS_52477569 (Rzepiela et al., 2022) | ||
| Common Name | |||
| Structure Representations | |||
| InchiKey | XUPGSKKEKVACKA-UHFFFAOYSA-N | ||
| Isomeric SMILES | CC(C)N1CCOCCOc2ccc(C(=O)N3CCN(CCN(C)C)CC3)cc2Cc2cccc(c2)C1 | ||
| SMILES (Ring) | C1=CCNCCOCCOC=CCC1 | ||
| Permeability | |||
| Assay | PAMPA | ||
| Endpoint | Log Peff | ||
| Value | -6.959 | ||
| Unit | |||
| Standardized Value | -6.96 | ||
| Molecule Descriptors | |||
| MW (Da) | 508.71 | NRotB | 5 |
| HBA | 6 | Kier Index (Φ) | 9.97 |
| HBD | 0 | AR | 0.00 |
| cLogP | 3.22 | Fsp3 | 0.57 |
| TPSA (Å2) | 48.49 | 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-0191 |  |
465.64 | 5 | 0 | 3.67 | 45.25 | 8.59 | |
| MC-0196 |  |
480.61 | 6 | 1 | 1.74 | 74.35 | 8.74 | |
| MC-0203 |  |
426.56 | 5 | 2 | 2.87 | 71.03 | 8.88 | |
| MC-0210 |  |
530.66 | 6 | 2 | 4.13 | 80.26 | 9.61 | |
| MC-0215 |  |
507.68 | 6 | 0 | 3.45 | 54.48 | 9.10 | |
| MC-0225 |  |
496.65 | 6 | 2 | 3.41 | 80.26 | 9.75 | |
| MC-0244 |  |
501.63 | 6 | 1 | 4.62 | 72.92 | 8.46 | |
| MC-0252 |  |
493.69 | 5 | 1 | 4.22 | 54.04 | 9.79 | |
| MC-0295 |  |
473.62 | 5 | 1 | 4.47 | 63.69 | 8.87 | |
| MC-0311 |  |
528.69 | 5 | 0 | 4.98 | 51.24 | 9.65 | |
| MC-0322 |  |
522.69 | 6 | 1 | 3.90 | 71.47 | 9.68 | |
| MC-0346 |  |
493.69 | 5 | 1 | 4.36 | 54.04 | 10.20 | |
| MC-0352 |  |
491.64 | 7 | 1 | 3.56 | 81.51 | 9.47 | |
| MC-0378 |  |
587.74 | 6 | 0 | 4.76 | 54.48 | 10.00 | |
| MC-0379 |  |
476.62 | 5 | 2 | 4.11 | 79.48 | 8.55 | |
| MC-0394 |  |
480.65 | 5 | 1 | 4.30 | 60.03 | 9.57 | |
| MC-0400 |  |
541.74 | 5 | 1 | 5.29 | 54.04 | 9.87 | |
| MC-0427 |  |
514.67 | 5 | 0 | 4.94 | 51.24 | 9.07 | |
| MC-0433 |  |
532.73 | 6 | 1 | 5.28 | 68.62 | 10.57 | |
| MC-0448 |  |
493.69 | 5 | 1 | 4.22 | 54.04 | 9.79 | |
| MC-0476 |  |
440.58 | 5 | 2 | 3.26 | 71.03 | 9.53 | |
| MC-0482 |  |
569.73 | 8 | 2 | 3.14 | 123.17 | 10.19 | |
| MC-0485 |  |
569.79 | 5 | 1 | 6.06 | 54.04 | 11.05 | |
| MC-0502 |  |
543.73 | 6 | 1 | 3.30 | 96.56 | 10.18 | |
| MC-0508 |  |
557.76 | 6 | 1 | 3.69 | 96.56 | 10.79 | |
| MC-0516 |  |
440.58 | 5 | 1 | 3.52 | 60.03 | 9.53 | |
| MC-0519 |  |
508.66 | 6 | 1 | 3.51 | 71.47 | 9.10 | |
| MC-0532 |  |
468.59 | 6 | 1 | 2.73 | 71.47 | 8.93 | |
| MC-0535 |  |
436.60 | 4 | 1 | 4.28 | 50.80 | 7.82 | |
| MC-0603 |  |
508.66 | 6 | 1 | 3.51 | 71.47 | 9.10 | |
| MC-0622 |  |
493.69 | 5 | 1 | 4.36 | 54.04 | 9.79 | |
| MC-0624 |  |
544.69 | 6 | 2 | 4.00 | 80.26 | 10.20 | |
| MC-0661 |  |
478.59 | 7 | 1 | 3.77 | 89.72 | 8.50 | |
| MC-0705 |  |
453.63 | 5 | 1 | 3.44 | 54.04 | 9.73 | |
| MC-0706 |  |
495.66 | 6 | 1 | 3.21 | 63.27 | 10.16 | |
| MC-0764 |  |
493.65 | 5 | 1 | 3.50 | 71.11 | 9.36 | |
| MC-0791 |  |
557.71 | 7 | 0 | 2.38 | 97.00 | 9.19 | |
| MC-0815 |  |
507.68 | 6 | 1 | 3.49 | 63.27 | 9.10 | |
| MC-0825 |  |
523.67 | 7 | 1 | 2.42 | 74.71 | 9.65 | |
| MC-0847 |  |
550.74 | 7 | 0 | 2.99 | 57.72 | 10.46 | |
| MC-0864 |  |
453.58 | 5 | 2 | 2.75 | 93.89 | 9.27 | |
| MC-0887 |  |
496.65 | 6 | 2 | 3.56 | 80.26 | 10.59 | |
| MC-0920 |  |
437.54 | 5 | 2 | 2.24 | 79.90 | 7.39 | |
| MC-0923 |  |
465.64 | 5 | 1 | 3.72 | 54.04 | 8.59 | |
| MC-0935 |  |
476.62 | 5 | 2 | 3.84 | 79.48 | 8.92 | |
| MC-0959 |  |
466.58 | 6 | 1 | 2.48 | 71.47 | 7.45 | |
| MC-0981 |  |
495.66 | 6 | 0 | 3.30 | 54.48 | 9.75 | |
| MC-0988 |  |
396.49 | 4 | 2 | 2.80 | 76.66 | 7.25 | |
| MC-1012 |  |
464.57 | 7 | 1 | 3.52 | 89.72 | 7.92 | |
| MC-1051 |  |
545.70 | 5 | 0 | 4.99 | 45.25 | 9.47 | |
| MC-1184 |  |
478.63 | 5 | 1 | 4.02 | 62.24 | 7.42 | |
| MC-1222 |  |
446.50 | 5 | 2 | 3.68 | 85.89 | 7.22 | |
| MC-1240 |  |
452.60 | 5 | 1 | 3.49 | 62.24 | 8.02 | |
| MC-1314 |  |
486.66 | 4 | 0 | 5.21 | 42.01 | 9.15 | |
| MC-1350 |  |
444.53 | 4 | 1 | 3.69 | 67.87 | 7.37 | |
| MC-1355 |  |
458.56 | 4 | 1 | 3.73 | 67.87 | 7.94 | |
| MC-1374 |  |
517.60 | 5 | 1 | 3.51 | 71.11 | 8.31 | |
| MC-1401 |  |
450.92 | 4 | 2 | 4.32 | 76.66 | 7.04 | |
| MC-1517 |  |
474.56 | 5 | 2 | 3.05 | 88.10 | 8.48 | |
| MC-1581 |  |
454.61 | 5 | 2 | 3.64 | 71.03 | 9.30 | |
| MC-1649 |  |
486.57 | 6 | 1 | 2.77 | 84.00 | 7.42 | |
| MC-1812 |  |
440.58 | 5 | 1 | 3.35 | 62.24 | 9.09 | |
| MC-1860 |  |
515.68 | 6 | 0 | 2.61 | 87.77 | 8.66 | |
| MC-1871 |  |
459.59 | 5 | 1 | 4.85 | 63.69 | 7.93 | |
| MC-1952 |  |
396.49 | 4 | 1 | 2.90 | 67.87 | 7.25 | |
| MC-1960 |  |
480.65 | 5 | 1 | 4.13 | 62.24 | 9.18 | |
| MC-2518 |  |
382.46 | 4 | 2 | 2.55 | 76.66 | 6.66 | |
| MC-2537 |  |
438.52 | 5 | 2 | 2.26 | 88.10 | 7.39 | |
| MC-2552 |  |
466.62 | 5 | 1 | 3.74 | 62.24 | 8.59 | |
| MC-2584 |  |
452.60 | 5 | 1 | 3.49 | 62.24 | 8.02 | |
| MC-2691 |  |
487.58 | 6 | 1 | 1.13 | 113.63 | 7.50 | |
| MC-2701 |  |
426.56 | 5 | 1 | 2.96 | 62.24 | 8.46 | |
| MC-2803 |  |
428.48 | 6 | 3 | 0.84 | 108.33 | 8.00 | |
| MC-2923 |  |
453.54 | 6 | 2 | 1.17 | 91.34 | 7.93 | |
| MC-2935 |  |
417.46 | 5 | 2 | 3.06 | 89.55 | 6.54 | |
| MC-3014 |  |
412.49 | 5 | 2 | 1.87 | 88.10 | 7.82 | |
| MC-3113 |  |
396.44 | 5 | 2 | 1.23 | 88.10 | 5.78 | |
| MC-3126 |  |
492.62 | 6 | 3 | 2.95 | 99.71 | 9.11 | |
| MC-3143 |  |
424.50 | 5 | 2 | 2.01 | 88.10 | 6.84 | |
| MC-3196 |  |
426.56 | 5 | 2 | 3.01 | 71.03 | 8.46 | |
| MC-3202 |  |
454.61 | 5 | 2 | 3.79 | 71.03 | 10.19 | |
| MC-3298 |  |
423.51 | 5 | 1 | 1.80 | 71.11 | 6.84 | |
| MC-3367 |  |
481.64 | 6 | 1 | 2.65 | 65.48 | 9.15 | |
| MC-3382 |  |
467.57 | 6 | 1 | 1.82 | 80.34 | 8.51 |
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