Non-peptidic Macrocycle Database

MC-0991

Name
Unique ID		MC-0991
Original ID		BAS_51604082 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey		TVODCZFKBHDAFV-UHFFFAOYSA-N
Isomeric SMILES		O=C1CN(C(=O)c2ccccc2C(F)(F)F)CCCCNC(=O)c2cc(Cl)ccc2OCC(Cc2ccccc2)N1
SMILES (Ring)		C1CCNCCNCCOCCCNC1
Permeability
Assay		PAMPA
Endpoint		Log Peff
Value		-6.18
Unit
Standardized Value		-6.18
Molecule Descriptors
MW (Da)	588.03	NRotB	3
HBA	4	Kier Index (Φ)	9.88
HBD	2	AR	0.40
cLogP	5.13	Fsp³	0.30
TPSA (Å²)	87.74	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;

Name	MW(Da)	HBA	HBD	cLogP	TPSA(Å²)	Kier Index (Φ)
MC-0160	565.72	6	3	1.99	120.08	12.15
MC-0167	464.99	5	2	2.06	90.98	9.17
MC-0182	643.78	7	4	2.53	140.31	12.75
MC-0185	653.82	6	3	3.36	120.08	12.21
MC-0193	521.10	5	2	3.48	90.98	11.32
MC-0206	527.67	6	2	1.40	111.29	9.98
MC-0219	551.69	6	3	1.60	120.08	11.50
MC-0231	683.85	7	4	3.45	140.31	13.24
MC-0239	641.81	6	3	3.21	120.08	13.35
MC-0275	522.09	6	2	1.85	94.22	10.82
MC-0281	621.78	7	4	1.89	140.31	13.20
MC-0306	535.13	5	2	3.72	90.98	11.52
MC-0355	521.10	5	2	3.48	90.98	10.86
MC-0401	605.78	6	3	3.25	120.08	12.17
MC-0430	563.70	6	2	1.70	111.29	10.35
MC-0432	563.70	6	2	2.18	111.29	10.73
MC-0467	499.61	6	1	0.57	102.50	8.45
MC-0472	535.13	5	2	3.72	90.98	11.07
MC-0475	536.12	6	2	2.24	94.22	11.48
MC-0479	563.70	6	3	1.74	120.08	9.99
MC-0521	521.10	5	2	3.33	90.98	10.86
MC-0542	607.80	6	3	3.02	120.08	13.66
MC-0553	648.80	7	4	1.77	163.17	13.58
MC-0571	531.70	6	4	1.70	128.87	12.53
MC-0575	541.09	5	2	3.28	90.98	10.41
MC-0595	622.77	7	4	1.24	163.17	13.82
MC-0620	521.10	5	2	3.33	90.98	10.43
MC-0652	607.75	7	4	1.50	140.31	12.56
MC-0740	605.78	6	2	2.87	111.29	12.59
MC-0756	634.78	7	4	1.38	163.17	12.95
MC-0757	481.04	5	3	2.73	113.76	11.47
MC-0782	581.71	7	4	0.96	140.31	12.77
MC-0785	577.73	6	2	2.09	111.29	11.34
MC-0868	487.60	6	2	0.48	111.29	9.48
MC-0871	551.69	6	2	1.55	111.29	11.50
MC-0895	507.08	5	2	3.09	90.98	10.22
MC-0915	591.75	6	2	2.48	111.29	11.96
MC-0932	521.10	5	2	3.48	90.98	11.32
MC-0934	515.66	6	2	1.11	111.29	10.31
MC-0938	605.78	6	2	2.72	111.29	11.77
MC-0949	467.01	5	3	2.34	113.76	10.76
MC-0982	564.08	5	2	4.26	96.97	10.54
MC-0987	538.02	4	2	4.25	87.74	9.32
MC-0996	507.03	5	2	2.22	108.05	9.77
MC-1001	533.07	6	2	3.84	113.77	10.37
MC-1004	506.43	4	2	4.18	87.74	9.19
MC-1019	531.06	7	2	2.77	116.76	10.08
MC-1026	552.67	6	3	2.31	126.07	11.35
MC-1037	516.04	5	2	3.22	96.97	9.73
MC-1038	505.02	6	2	3.64	113.77	9.14
MC-1054	514.58	6	3	-0.45	140.39	8.46
MC-1062	504.03	6	2	3.30	105.56	9.14
MC-1064	518.06	6	2	3.69	105.56	9.75
MC-1067	519.04	6	2	3.71	113.77	9.75
MC-1069	508.58	7	2	0.56	133.83	8.65
MC-1083	476.96	6	2	2.82	113.77	8.32
MC-1086	502.01	5	2	3.53	96.97	9.37
MC-1087	535.08	5	2	3.00	108.05	11.05
MC-1102	502.61	6	3	1.24	126.07	9.69
MC-1111	569.10	5	2	3.06	108.05	10.41
MC-1118	519.04	6	2	3.94	113.77	9.36
MC-1120	582.70	7	3	2.32	135.30	12.01
MC-1121	534.03	5	2	4.06	96.97	10.14
MC-1124	521.10	5	2	3.33	90.98	10.86
MC-1127	502.01	5	2	3.53	96.97	9.37
MC-1133	461.95	5	3	2.25	116.42	8.10
MC-1134	534.06	4	2	4.42	87.74	9.38
MC-1141	507.59	6	2	1.16	120.94	8.71
MC-1144	532.08	5	3	3.58	116.42	10.37
MC-1152	580.13	6	2	4.04	105.56	10.41
MC-1160	449.98	4	2	3.01	87.74	8.18
MC-1161	642.80	6	3	3.93	126.07	12.78
MC-1162	504.00	4	2	3.59	87.74	9.48
MC-1163	518.06	6	2	3.44	105.56	9.75
MC-1173	644.77	7	3	3.30	135.30	12.61
MC-1175	487.00	5	2	3.31	100.63	9.27
MC-1178	515.99	6	2	3.25	106.20	8.20
MC-1183	521.99	4	2	4.19	87.74	9.64
MC-1191	607.73	8	4	2.36	149.96	11.09
MC-1196	540.64	5	3	2.44	116.84	10.83
MC-1200	490.99	6	2	3.08	113.77	8.92
MC-1205	447.92	6	2	1.47	105.56	7.88
MC-1238	607.75	7	4	2.14	138.10	11.35
MC-1256	534.06	4	2	4.42	87.74	9.38
MC-1264	490.99	6	2	3.08	113.77	8.92
MC-1271	540.70	5	4	2.79	125.63	9.18
MC-1272	518.06	5	3	3.35	116.42	10.60
MC-1273	532.08	6	2	3.28	105.56	10.37
MC-1287	553.10	5	2	4.34	92.67	9.51
MC-1289	526.04	5	3	3.79	116.42	8.66
MC-1295	539.08	5	2	4.33	92.67	8.62
MC-1319	526.04	6	2	3.48	105.04	8.33
MC-1331	647.82	7	4	3.07	138.10	11.88
MC-1332	564.64	7	2	1.54	126.51	8.91
MC-1340	504.03	6	2	3.23	105.56	9.14
MC-1341	518.06	5	3	3.18	116.42	9.75
MC-1347	566.70	6	5	2.48	145.86	11.70
MC-1352	474.97	6	3	0.12	133.91	9.08
MC-1354	520.46	4	2	4.57	87.74	9.81
MC-1359	532.06	4	2	4.37	87.74	10.75
MC-1382	532.08	6	2	3.20	105.56	9.97
MC-1383	516.04	5	2	3.67	96.97	10.14
MC-1407	518.06	6	2	2.97	105.56	10.16
MC-1408	532.04	6	2	3.54	106.20	10.02
MC-1415	518.06	6	2	2.97	105.56	10.16
MC-1439	665.79	6	3	3.12	137.15	10.26
MC-1442	507.96	4	2	3.80	87.74	9.03
MC-1449	515.01	5	3	1.94	116.84	10.12
MC-1468	494.59	5	2	1.62	108.05	9.85
MC-1478	591.71	7	2	1.56	120.52	10.27
MC-1487	554.09	6	2	3.80	105.04	9.45
MC-1488	501.03	5	2	3.24	100.63	9.90
MC-1492	498.02	4	2	3.92	87.74	9.73
MC-1510	507.96	4	2	3.80	87.74	9.03
MC-1522	476.96	6	2	2.82	113.77	8.32
MC-1524	539.07	6	3	3.13	126.07	11.49
MC-1527	516.04	5	2	3.92	96.97	9.99
MC-1532	520.00	5	2	3.67	96.97	9.52
MC-1549	630.72	6	3	3.11	126.07	10.98
MC-1558	589.69	6	3	1.42	137.15	9.28
MC-1563	534.48	4	2	4.50	87.74	10.44
MC-1567	502.01	5	2	3.53	96.97	9.37
MC-1586	537.06	5	2	4.46	100.63	9.18
MC-1588	533.07	6	2	4.34	113.77	9.97
MC-1595	552.05	4	2	4.56	87.74	9.54
MC-1608	474.56	6	1	0.51	108.49	8.86
MC-1626	510.39	4	2	3.61	87.74	9.12
MC-1638	586.52	6	2	4.37	105.56	10.43
MC-1643	584.69	6	4	2.96	134.86	12.13
MC-1644	606.76	6	2	3.20	117.28	11.77
MC-1682	501.03	5	2	3.62	100.63	9.48
MC-1692	589.69	6	2	1.85	128.36	9.58
MC-1700	537.66	6	4	1.99	138.52	10.83
MC-1704	529.68	6	3	1.40	120.08	10.52
MC-1709	501.63	6	3	0.77	120.08	10.10
MC-1725	580.13	6	2	4.45	105.56	10.41
MC-1732	537.06	5	2	4.46	100.63	9.18
MC-1737	577.68	6	4	1.30	159.93	10.53
MC-1749	506.43	4	2	4.18	87.74	9.19
MC-1766	530.07	5	3	3.52	116.42	9.08
MC-1774	490.00	5	3	2.55	116.42	8.92
MC-1779	520.46	4	2	4.57	87.74	9.81
MC-1781	527.02	6	3	3.19	129.31	8.60
MC-1783	552.08	6	2	3.39	105.56	9.97
MC-1794	520.46	4	2	4.11	87.74	9.81
MC-1799	542.61	6	4	1.13	137.07	10.00
MC-1803	476.96	6	2	2.83	113.77	8.71
MC-1819	535.08	5	2	2.86	108.05	10.61
MC-1823	523.03	5	2	4.07	100.63	8.61
MC-1835	504.00	4	2	3.59	87.74	9.48
MC-1843	519.04	6	2	3.45	113.77	9.75
MC-1856	535.04	5	2	3.82	100.63	9.32
MC-1881	632.73	6	4	2.74	137.07	11.48
MC-1888	662.79	6	4	4.19	137.07	12.01
MC-1890	521.08	6	2	3.61	100.63	9.92
MC-1931	509.61	6	4	1.36	138.52	10.42
MC-1934	475.95	4	2	3.34	87.74	8.27
MC-1944	518.06	6	2	2.89	105.56	9.75
MC-1976	582.70	7	2	2.49	126.51	12.01
MC-1984	710.83	7	4	2.22	180.24	12.97
MC-1987	523.03	5	2	4.07	100.63	8.61
MC-1999	589.69	6	2	1.85	128.36	9.58
MC-2026	537.06	5	2	4.46	100.63	9.18
MC-2027	525.00	6	2	3.41	113.77	8.79
MC-2028	649.83	7	3	3.27	129.31	14.05
MC-2038	562.67	6	3	1.66	128.28	8.58
MC-2039	592.74	6	2	2.81	117.28	11.16
MC-2047	524.42	4	2	4.32	87.74	9.34
MC-2049	520.03	7	2	2.79	126.66	10.10
MC-2087	518.66	6	3	1.73	126.07	11.84
MC-2089	562.06	4	2	4.62	87.74	9.78
MC-2092	516.04	5	2	3.92	96.97	9.99
MC-2116	646.79	5	3	4.48	116.84	11.96
MC-2117	546.11	6	2	4.01	105.56	11.01
MC-2140	522.00	6	2	2.90	113.52	9.04
MC-2146	532.08	6	2	3.62	105.56	10.37
MC-2159	500.04	4	2	3.84	87.74	9.97
MC-2164	602.69	7	4	2.35	146.30	11.17
MC-2165	516.04	5	2	3.46	96.97	9.99
MC-2169	507.96	4	2	3.80	87.74	9.03
MC-2171	521.06	5	2	2.61	108.05	10.40
MC-2173	622.74	6	3	3.09	126.07	10.37
MC-2186	600.69	5	3	3.17	116.84	9.57
MC-2219	632.71	8	3	2.40	146.74	11.82
MC-2222	530.02	6	2	3.64	106.20	8.76
MC-2226	531.05	6	2	2.85	109.74	10.56
MC-2240	537.06	5	2	4.46	100.63	9.18
MC-2252	553.06	7	2	3.50	118.45	9.54
MC-2253	560.05	7	3	1.56	152.83	10.50
MC-2260	505.02	6	2	3.47	113.77	9.54
MC-2264	552.08	6	2	3.89	105.56	9.59
MC-2280	502.02	6	2	3.01	113.52	9.42
MC-2287	522.65	5	3	2.31	116.84	10.69
MC-2296	514.07	4	2	4.24	87.74	10.61
MC-2304	600.72	6	3	2.96	126.07	11.34
MC-2321	618.71	6	4	3.08	137.07	10.77
MC-2329	464.01	4	2	3.40	87.74	8.79
MC-2344	587.12	6	4	3.09	134.86	11.82
MC-2347	507.08	5	2	2.94	90.98	10.22
MC-2350	532.08	5	3	3.94	116.42	9.59
MC-2353	539.08	5	2	3.95	92.67	8.94
MC-2355	624.78	7	4	3.40	144.09	13.51
MC-2359	518.03	4	2	3.98	87.74	10.11
MC-2363	544.69	6	3	2.41	126.07	12.04
MC-2364	548.68	5	3	2.69	116.84	9.79
MC-2377	520.63	5	2	2.01	108.05	8.99
MC-2383	519.05	7	2	2.67	118.45	10.54
MC-2400	628.73	7	3	2.88	135.30	10.41
MC-2401	516.04	5	2	3.46	96.97	9.99
MC-2404	537.06	5	2	4.46	100.63	9.18
MC-2418	487.99	6	2	2.62	113.52	8.81
MC-2429	516.04	5	2	3.92	96.97	9.99
MC-2440	600.72	6	4	2.25	137.07	11.88
MC-2454	674.77	7	4	2.51	146.30	11.98
MC-2475	474.56	6	2	0.56	117.28	9.26
MC-2482	642.75	7	3	3.27	135.30	10.97
MC-2487	514.01	4	2	4.04	87.74	9.33
MC-2489	712.85	8	4	1.93	172.40	13.74
MC-2491	659.79	8	4	1.49	177.75	12.31
MC-2514	593.72	7	3	1.70	129.31	11.52
MC-2528	504.03	6	2	3.05	105.56	9.14
MC-2536	543.71	6	3	1.79	120.08	11.15
MC-2539	644.82	7	3	3.27	134.66	12.16
MC-2542	475.98	5	3	2.64	116.42	8.71
MC-2544	670.78	6	3	3.68	126.07	10.28
MC-2545	539.04	7	2	3.11	118.45	8.96
MC-2550	490.99	6	2	3.21	113.77	8.92
MC-2575	521.99	4	2	4.19	87.74	9.64
MC-2589	487.99	6	2	2.62	113.52	8.81
MC-2601	633.82	7	3	3.68	129.73	12.09
MC-2613	522.65	5	4	2.35	125.63	11.14
MC-2620	588.75	7	3	2.43	135.30	14.04
MC-2628	505.02	6	2	3.47	113.77	9.54
MC-2632	519.04	6	2	3.86	113.77	10.16
MC-2638	586.49	4	2	4.83	87.74	10.38
MC-2652	527.02	7	2	2.96	117.93	8.60
MC-2660	528.05	6	2	3.58	113.52	8.97
MC-2664	530.06	5	2	3.85	96.97	10.62
MC-2675	672.80	6	3	4.13	126.07	12.01
MC-2686	501.03	5	2	3.62	100.63	9.48
MC-2688	700.88	7	3	4.72	135.30	14.71
MC-2690	502.01	5	2	2.84	96.97	10.38
MC-2693	667.81	7	3	2.82	129.31	10.90
MC-2726	656.78	7	3	3.44	135.30	11.20
MC-2757	563.66	6	3	1.36	137.15	9.94
MC-2761	518.03	4	2	3.98	87.74	10.11
MC-2764	541.07	6	2	3.88	100.63	9.14
MC-2772	521.99	4	2	4.19	87.74	9.64
MC-2777	447.92	6	2	1.47	105.56	7.88
MC-2787	620.75	7	3	0.94	154.38	11.91
MC-2788	544.69	6	3	2.26	126.07	10.74
MC-2791	476.96	6	2	2.75	113.77	8.32
MC-2795	550.10	6	3	1.80	134.07	11.21
MC-2815	526.04	5	3	3.71	116.42	8.33
MC-2835	467.99	5	2	2.64	96.97	9.34
MC-2837	517.03	6	2	2.46	109.74	9.93
MC-2841	606.76	6	2	3.19	117.28	11.39
MC-2858	530.06	5	2	3.85	96.97	10.62
MC-2881	523.03	5	2	4.07	100.63	8.61
MC-2886	519.04	6	2	4.03	113.77	9.75
MC-2901	604.68	6	2	2.82	117.28	11.28
MC-2904	540.06	5	3	4.10	116.42	8.88
MC-2915	554.09	6	2	3.96	105.56	9.45
MC-2920	554.09	6	2	4.04	105.56	9.81
MC-2926	627.18	6	2	4.45	117.28	11.50
MC-2942	632.71	8	3	2.40	146.74	11.82
MC-2944	512.01	5	3	3.40	116.42	8.10
MC-2949	487.00	5	2	3.23	100.63	8.87
MC-2965	582.67	6	3	2.81	126.07	10.75
MC-2980	510.42	6	2	3.15	105.56	9.18
MC-2995	502.61	6	2	1.19	117.28	9.69
MC-3012	560.69	7	3	1.65	135.30	12.68
MC-3015	545.68	7	4	0.69	138.10	11.55
MC-3032	621.78	7	2	1.96	120.52	12.35
MC-3042	522.00	6	2	2.90	113.52	9.04
MC-3059	513.00	6	3	2.80	129.31	8.04
MC-3068	528.05	5	2	3.22	96.97	9.79
MC-3084	604.68	6	3	2.87	126.07	11.28
MC-3093	616.72	7	3	2.74	135.30	11.78
MC-3095	565.07	6	2	3.12	109.74	9.60
MC-3105	592.74	6	2	2.80	117.28	10.80
MC-3110	490.00	6	2	2.50	105.56	9.32
MC-3139	472.97	5	2	2.92	100.63	8.65
MC-3147	467.01	5	2	2.16	90.98	10.25
MC-3149	678.83	7	3	3.46	134.66	12.03
MC-3156	520.63	5	2	2.16	108.05	9.35
MC-3161	686.85	7	3	4.32	135.30	14.07
MC-3165	488.58	6	4	0.59	137.07	9.48
MC-3166	553.06	7	2	3.50	118.45	9.54
MC-3172	522.00	6	2	2.90	113.52	9.04
MC-3189	588.68	5	3	3.03	116.84	10.85
MC-3213	658.77	6	3	3.54	126.07	11.44
MC-3218	555.10	6	2	3.81	100.63	9.73
MC-3222	551.06	6	3	1.35	133.91	10.30
MC-3225	527.06	5	2	2.89	90.98	9.79
MC-3235	516.64	6	2	1.58	117.28	10.31
MC-3245	578.71	6	3	2.46	126.07	10.94
MC-3261	545.68	7	2	0.74	120.52	11.55
MC-3270	564.68	6	2	2.17	117.28	9.99
MC-3286	644.77	7	2	3.25	126.51	12.61
MC-3287	593.72	7	3	1.70	129.31	11.52
MC-3304	565.67	7	2	1.02	120.52	10.69
MC-3305	552.65	5	3	2.59	116.84	9.74
MC-3313	641.77	7	3	2.29	129.31	11.95
MC-3315	590.68	6	4	0.82	149.18	9.13
MC-3321	540.66	7	3	1.27	134.66	10.08
MC-3330	578.59	7	2	1.83	125.87	9.50
MC-3333	516.64	6	2	1.58	117.28	10.31
MC-3336	576.69	6	2	2.31	117.28	9.11
MC-3345	586.77	6	2	3.54	117.28	13.58
MC-3346	557.72	7	3	2.46	129.73	11.28
MC-3349	554.69	7	3	1.66	134.66	10.69
MC-3350	524.62	6	5	1.46	145.86	10.66
MC-3352	554.66	5	3	2.79	116.84	10.26
MC-3356	526.61	5	3	2.06	116.84	10.21
MC-3357	658.80	7	2	3.64	126.51	13.23
MC-3366	572.67	7	2	1.64	133.83	10.57
MC-3370	593.72	7	1	1.28	111.73	11.52

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