Non-peptidic Macrocycle Database

MC-2781

Name
Unique ID		MC-2781
Original ID		BAS_52146265 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey		LPKKNWCPDZBBMG-UHFFFAOYSA-N
Isomeric SMILES		COc1cc(CNC(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)cc(OC)c1OC
SMILES (Ring)		C1CCNCCNCCCOCC1
Permeability
Assay		PAMPA
Endpoint		Log Peff
Value		-5.614
Unit
Standardized Value		-5.61
Molecule Descriptors
MW (Da)	575.71	NRotB	9
HBA	7	Kier Index (Φ)	11.46
HBD	2	AR	0.23
cLogP	4.25	Fsp³	0.39
TPSA (Å²)	98.36	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;

Name	MW(Da)	HBA	HBD	cLogP	TPSA(Å²)	Kier Index (Φ)
MC-0165	506.69	5	2	3.51	73.91	10.82
MC-0189	563.79	6	1	4.42	78.01	11.99
MC-0195	506.69	5	1	3.46	65.12	10.38
MC-0199	506.69	5	2	3.37	73.91	10.38
MC-0213	584.80	5	2	5.42	73.91	12.62
MC-0220	458.65	5	1	2.67	65.12	10.00
MC-0236	534.74	5	2	4.29	73.91	11.22
MC-0296	548.77	5	1	4.63	65.12	11.42
MC-0313	520.72	5	1	3.85	65.12	10.59
MC-0323	582.79	5	2	5.21	73.91	11.62
MC-0328	506.69	5	2	3.37	73.91	10.38
MC-0360	506.69	5	2	3.51	73.91	10.38
MC-0365	563.79	6	1	4.42	78.01	11.99
MC-0374	492.66	5	2	3.12	73.91	10.17
MC-0408	549.76	6	1	3.01	68.36	11.82
MC-0437	574.81	5	2	5.21	73.91	11.70
MC-0494	582.79	5	2	5.25	73.91	11.62
MC-0586	564.80	5	1	4.10	79.26	11.03
MC-0610	458.65	5	2	2.72	73.91	10.00
MC-0644	466.63	5	2	2.59	73.91	10.38
MC-0655	603.85	6	1	5.20	78.01	12.06
MC-0730	480.65	5	2	2.98	73.91	11.05
MC-0749	506.69	5	2	3.51	73.91	10.82
MC-0789	582.79	5	2	5.21	73.91	11.62
MC-0858	604.88	5	2	6.16	73.91	11.52
MC-0890	588.84	5	1	5.38	65.12	11.52
MC-0967	562.80	5	1	5.02	65.12	12.06
MC-1018	465.64	4	1	4.17	61.88	10.42
MC-1021	481.64	5	2	3.14	82.11	11.05
MC-1022	570.17	5	1	5.48	71.11	11.54
MC-1025	419.57	5	2	1.96	82.11	10.10
MC-1057	500.64	5	2	4.64	83.56	9.66
MC-1058	509.70	6	1	3.65	79.70	9.61
MC-1091	507.68	5	2	3.53	82.11	10.38
MC-1110	546.71	5	2	4.58	86.90	8.94
MC-1122	565.76	6	1	4.84	80.34	11.72
MC-1129	444.62	5	1	2.28	65.12	9.36
MC-1142	579.81	7	1	5.19	79.70	11.81
MC-1169	508.68	6	1	1.61	99.26	9.94
MC-1176	493.65	5	2	3.28	82.11	9.76
MC-1177	643.82	7	1	5.91	89.57	12.38
MC-1193	523.69	4	1	5.05	61.88	10.16
MC-1203	401.55	4	2	2.79	70.67	7.92
MC-1239	447.62	5	3	2.64	90.90	10.97
MC-1241	586.78	6	1	5.70	84.00	11.97
MC-1244	491.59	7	2	2.92	109.59	9.04
MC-1251	504.64	7	2	2.71	101.38	10.06
MC-1290	536.72	6	1	3.09	74.35	11.62
MC-1316	495.66	5	3	3.58	90.90	12.28
MC-1320	535.73	5	2	5.24	79.90	9.54
MC-1330	601.79	6	1	5.76	80.34	12.48
MC-1364	492.66	5	1	3.07	65.12	9.76
MC-1379	535.73	5	2	5.24	79.90	9.54
MC-1387	548.77	5	1	5.51	74.77	11.40
MC-1388	544.70	7	2	3.54	101.38	9.79
MC-1406	506.65	5	2	2.65	90.98	9.94
MC-1433	459.63	5	2	2.74	82.11	10.00
MC-1444	578.80	6	1	4.78	74.35	12.08
MC-1447	533.67	6	4	2.74	119.58	10.92
MC-1452	433.59	5	2	2.35	82.11	10.81
MC-1453	493.65	5	2	3.45	79.90	10.17
MC-1463	596.79	6	1	4.40	74.35	13.25
MC-1484	485.63	6	4	1.95	119.58	10.56
MC-1504	545.73	6	2	4.44	88.49	11.16
MC-1516	568.72	5	2	4.35	90.98	10.22
MC-1519	595.16	5	1	5.92	74.77	11.72
MC-1523	465.64	4	1	4.17	61.88	9.95
MC-1525	452.60	5	2	3.85	83.56	9.24
MC-1530	517.67	6	2	3.70	88.49	10.76
MC-1540	549.76	5	1	4.96	71.11	11.86
MC-1594	583.80	6	1	3.77	96.02	11.22
MC-1601	559.76	5	2	5.10	90.56	9.60
MC-1627	543.71	5	3	4.02	90.90	11.57
MC-1628	493.65	5	2	3.28	82.11	9.76
MC-1746	507.66	7	2	3.39	96.45	9.40
MC-1752	489.62	6	2	2.92	88.49	9.50
MC-1782	461.65	5	3	3.03	90.90	11.68
MC-1793	517.67	6	2	3.62	88.49	10.33
MC-1811	415.58	4	1	3.13	61.88	8.55
MC-1814	555.78	6	1	5.09	71.11	11.23
MC-1842	453.58	5	2	2.67	79.90	10.20
MC-1850	486.62	5	2	3.62	83.56	9.45
MC-1853	521.70	5	2	3.92	82.11	11.01
MC-1908	486.62	5	2	3.62	83.56	9.45
MC-1932	511.66	6	3	2.81	100.13	11.87
MC-1936	522.69	6	2	2.75	83.14	11.43
MC-1937	508.66	6	2	2.36	83.14	10.78
MC-1966	486.62	5	2	3.62	83.56	9.45
MC-2048	487.68	5	1	3.93	71.11	11.33
MC-2050	585.77	8	1	3.11	121.80	10.72
MC-2053	602.78	7	1	5.15	93.23	12.42
MC-2058	541.69	8	1	3.44	110.03	10.73
MC-2091	500.64	5	2	3.66	83.56	10.07
MC-2097	467.61	5	3	2.80	90.90	10.38
MC-2133	495.66	5	2	3.85	82.11	11.23
MC-2134	479.62	5	1	3.16	71.11	9.55
MC-2276	439.56	5	3	2.02	90.90	9.53
MC-2279	489.62	5	3	3.26	99.35	9.10
MC-2290	417.59	4	1	3.38	61.88	10.14
MC-2351	564.73	7	1	3.63	83.58	9.88
MC-2354	552.12	6	2	4.19	88.49	10.39
MC-2356	529.68	5	2	4.37	79.90	10.93
MC-2393	517.67	6	2	3.54	88.49	9.92
MC-2424	533.76	4	2	5.43	70.67	11.25
MC-2426	549.64	5	2	4.61	90.56	9.53
MC-2474	465.64	4	2	4.07	70.67	10.42
MC-2488	550.75	7	1	3.69	90.90	10.36
MC-2504	545.73	5	2	4.79	90.56	9.37
MC-2509	495.66	5	3	3.23	90.90	11.23
MC-2523	449.60	4	2	3.58	70.67	8.36
MC-2534	472.03	4	2	4.80	70.67	9.58
MC-2566	452.60	5	2	3.85	83.56	9.24
MC-2578	556.73	6	2	2.45	108.05	10.75
MC-2580	525.69	6	2	3.31	99.79	9.44
MC-2627	536.72	7	1	3.38	90.90	10.14
MC-2630	565.76	6	2	5.18	89.13	11.31
MC-2644	507.68	6	1	3.25	78.01	9.77
MC-2665	506.67	6	2	3.73	83.56	9.87
MC-2682	447.62	5	3	2.79	90.90	12.13
MC-2718	535.71	7	2	4.20	96.45	10.23
MC-2738	445.60	5	2	2.49	82.11	9.36
MC-2784	449.60	4	2	3.44	70.67	8.36
MC-2866	582.73	8	3	2.30	134.66	10.74
MC-2878	603.74	6	1	5.60	80.34	10.72
MC-2896	489.62	5	3	2.99	99.35	9.50
MC-2907	584.76	6	2	4.06	83.14	11.59
MC-2964	564.78	7	1	4.08	90.90	10.96
MC-2983	554.74	8	1	3.15	101.82	11.35
MC-3006	630.83	6	1	4.35	99.26	12.17
MC-3013	438.57	5	2	3.54	83.56	9.04
MC-3070	545.73	5	2	4.79	90.56	9.37
MC-3086	567.68	6	2	4.43	88.49	10.46
MC-3117	589.70	6	1	5.03	87.66	10.81
MC-3134	567.77	4	1	5.78	61.88	11.05
MC-3135	453.58	5	3	2.41	90.90	10.20
MC-3170	495.66	5	2	3.53	82.11	11.23
MC-3178	551.73	6	2	4.94	89.13	9.95
MC-3229	417.59	4	2	3.28	70.67	10.14
MC-3237	452.60	5	2	3.85	83.56	9.24
MC-3246	578.74	6	3	2.92	130.83	10.89
MC-3279	559.71	6	2	4.25	89.13	12.04
MC-3302	577.81	6	1	4.84	78.01	12.05
MC-3308	519.73	4	1	5.13	61.88	10.62
MC-3309	515.68	5	2	4.00	108.30	10.31
MC-3311	564.78	7	1	3.85	90.90	11.36
MC-3347	541.69	8	1	3.44	110.03	10.73
MC-3358	508.67	7	1	2.65	90.90	9.71
MC-3374	444.58	5	2	1.47	90.98	8.90
MC-3377	567.77	4	1	5.92	61.88	11.05

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