Non-peptidic Macrocycle Database

MC-0204

Name
Unique ID		MC-0204
Original ID		BAS_52469167 (Rzepiela et al., 2022)
Common Name
Structure Representations
InchiKey		AOTYJPFAWUAKAA-UHFFFAOYSA-N
Isomeric SMILES		O=C(c1ccc2ncccc2c1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OCC(O)C(O)CC1
SMILES (Ring)		C1CCCOCCCCCNCC1
Permeability
Assay		PAMPA
Endpoint		Log Peff
Value		-6.721
Unit
Standardized Value		-6.72
Molecule Descriptors
MW (Da)	546.67	NRotB	3
HBA	8	Kier Index (Φ)	9.04
HBD	2	AR	0.00
cLogP	3.19	Fsp³	0.48
TPSA (Å²)	116.09	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-0162	555.67	9	2	2.42	121.66	10.74
MC-0168	471.60	6	3	2.09	106.10	7.91
MC-0174	545.68	7	2	3.80	103.20	9.09
MC-0181	469.58	7	2	2.23	103.20	7.80
MC-0221	453.60	8	2	1.37	131.44	8.43
MC-0248	530.71	8	2	2.06	106.44	10.52
MC-0251	546.67	8	2	3.19	116.09	9.04
MC-0259	527.64	7	2	2.71	103.20	9.82
MC-0262	433.55	7	2	1.38	103.20	8.02
MC-0280	513.64	9	2	1.62	121.02	9.65
MC-0282	512.65	8	2	2.22	108.13	9.71
MC-0283	502.65	7	2	2.36	99.54	9.76
MC-0288	483.00	7	2	2.10	99.54	9.37
MC-0289	523.67	7	2	3.26	103.20	9.52
MC-0291	419.52	7	2	1.07	103.20	7.80
MC-0292	553.70	8	2	2.97	112.43	10.91
MC-0293	467.01	6	2	2.26	90.31	8.94
MC-0300	525.65	9	2	2.05	128.98	9.40
MC-0305	539.67	8	2	3.04	112.43	10.31
MC-0307	469.58	7	2	2.23	103.20	7.80
MC-0309	538.69	8	2	2.71	106.44	9.94
MC-0312	539.67	8	2	2.72	112.43	10.31
MC-0325	593.79	8	2	2.00	136.07	11.21
MC-0327	496.61	8	2	2.04	116.09	9.01
MC-0332	516.68	8	2	1.82	106.44	10.31
MC-0343	467.01	6	2	2.26	90.31	8.94
MC-0344	510.64	8	2	2.35	116.09	9.23
MC-0367	446.59	6	2	2.30	90.31	8.31
MC-0368	420.51	8	2	0.47	116.09	7.74
MC-0370	462.59	7	2	2.08	99.54	9.11
MC-0372	452.64	6	2	2.73	90.31	9.80
MC-0377	523.67	7	2	2.88	103.20	9.88
MC-0383	500.60	10	2	0.77	133.91	8.65
MC-0393	469.58	7	2	2.23	103.20	7.80
MC-0397	530.69	9	2	2.34	144.33	9.64
MC-0402	516.64	8	2	0.81	123.51	9.15
MC-0414	486.53	6	2	2.70	90.31	8.59
MC-0419	523.67	7	2	3.26	103.20	9.52
MC-0429	433.55	7	2	1.35	103.20	8.40
MC-0434	470.57	8	2	1.62	116.09	7.75
MC-0438	462.59	7	2	1.75	99.54	9.11
MC-0439	527.64	7	2	2.71	103.20	9.82
MC-0452	408.50	7	3	0.40	118.99	7.26
MC-0453	499.61	9	2	1.38	121.02	8.71
MC-0460	485.62	6	3	2.48	106.10	8.46
MC-0468	509.65	7	2	2.95	103.20	9.29
MC-0483	499.61	8	2	2.55	116.34	8.77
MC-0493	516.68	8	2	1.67	106.44	9.92
MC-0504	434.54	8	2	0.78	116.09	7.96
MC-0512	510.64	8	2	2.35	116.09	9.23
MC-0513	478.59	8	2	1.45	108.77	9.55
MC-0534	583.73	9	2	2.98	121.66	11.57
MC-0536	450.55	6	2	1.75	90.31	8.62
MC-0537	613.75	10	2	2.99	130.89	12.22
MC-0538	419.52	7	2	1.07	103.20	7.80
MC-0549	553.66	9	2	2.30	121.66	9.18
MC-0550	526.65	6	2	3.32	90.31	9.88
MC-0552	457.57	6	3	2.16	106.10	7.36
MC-0565	545.68	7	2	3.80	103.20	9.09
MC-0568	462.54	8	2	1.41	108.77	7.41
MC-0569	487.64	7	2	1.42	93.55	8.81
MC-0578	564.73	8	2	2.39	106.44	10.03
MC-0579	476.61	7	2	2.01	99.54	9.74
MC-0588	562.08	7	2	3.37	103.20	10.29
MC-0591	510.64	8	2	2.35	116.09	9.23
MC-0593	527.67	9	2	1.84	121.02	9.51
MC-0604	539.63	9	2	2.37	121.66	8.64
MC-0627	546.67	8	2	3.19	116.09	9.04
MC-0628	516.68	8	2	1.67	106.44	9.92
MC-0635	434.54	8	3	0.66	129.22	7.85
MC-0636	478.59	8	2	1.45	108.77	9.55
MC-0637	497.60	9	2	1.44	128.98	8.95
MC-0640	547.70	6	3	3.66	106.10	9.19
MC-0651	497.60	9	2	1.44	128.98	8.95
MC-0658	503.64	8	2	1.76	112.43	9.70
MC-0663	496.61	8	2	2.04	116.09	9.01
MC-0665	515.65	7	2	1.41	110.62	9.21
MC-0667	511.62	9	2	1.74	128.98	9.18
MC-0678	500.60	10	2	0.62	133.91	9.00
MC-0683	544.09	7	2	3.23	103.20	10.13
MC-0684	525.67	8	3	0.49	144.86	10.27
MC-0696	515.70	7	2	2.28	93.55	9.98
MC-0697	523.67	7	2	2.88	103.20	9.88
MC-0711	450.55	6	2	1.75	90.31	8.62
MC-0715	582.74	8	2	3.59	108.77	11.63
MC-0721	529.72	7	2	2.67	93.55	10.59
MC-0728	538.64	8	2	2.98	108.77	8.69
MC-0731	526.65	6	2	3.32	90.31	9.88
MC-0746	510.64	8	2	2.35	116.09	9.23
MC-0748	533.67	6	3	3.73	106.10	8.65
MC-0753	562.71	7	3	3.45	118.99	9.69
MC-0776	528.65	10	2	1.24	133.91	9.45
MC-0786	506.64	8	2	2.02	108.77	10.39
MC-0787	476.57	8	2	1.34	108.77	7.95
MC-0799	511.62	9	2	1.74	128.98	9.18
MC-0803	537.70	7	2	3.32	93.55	9.99
MC-0817	423.51	8	2	0.98	116.34	7.49
MC-0838	530.71	8	2	2.06	106.44	10.52
MC-0851	485.00	6	2	2.40	90.31	9.09
MC-0863	546.67	8	2	3.19	116.09	9.04
MC-0879	500.60	9	2	1.94	129.23	8.71
MC-0880	458.56	7	3	1.56	118.99	7.31
MC-0881	612.76	9	2	3.60	118.00	12.28
MC-0888	422.53	8	2	0.41	108.13	7.49
MC-0892	509.65	7	2	2.95	103.20	9.29
MC-0908	552.67	8	2	2.91	108.77	9.24
MC-0926	536.67	9	2	2.02	118.00	11.05
MC-0928	448.56	8	2	1.09	116.09	8.19
MC-0929	524.66	8	2	2.66	116.09	9.46
MC-0937	548.68	7	3	3.06	118.99	9.14
MC-0942	509.65	7	2	2.95	103.20	9.29
MC-0944	498.62	8	2	1.98	108.13	8.77
MC-0968	510.64	8	2	2.35	116.09	9.23
MC-0973	423.51	9	2	-0.19	121.02	7.43
MC-1006	500.60	9	2	1.94	129.23	8.71
MC-1106	553.66	9	2	2.30	121.66	9.18
MC-1153	510.64	8	2	2.35	116.09	9.23
MC-1199	555.67	9	2	2.42	121.66	10.74
MC-1206	555.67	9	2	2.42	121.66	10.74
MC-1208	539.67	8	2	2.72	112.43	10.31
MC-1233	553.70	8	2	2.97	112.43	10.91
MC-1255	523.67	7	2	3.26	103.20	9.52
MC-1268	511.62	9	2	1.74	128.98	9.18
MC-1276	544.09	7	2	3.23	103.20	10.13
MC-1300	613.75	10	2	2.99	130.89	12.22
MC-1345	527.64	7	2	2.71	103.20	9.82
MC-1417	527.64	7	2	2.71	103.20	9.82
MC-1472	539.67	8	2	3.04	112.43	10.31
MC-1676	548.68	7	3	3.06	118.99	9.14
MC-1747	510.64	8	2	2.35	116.09	9.23
MC-1961	525.65	9	2	2.05	128.98	9.40
MC-1994	534.66	7	3	3.13	118.99	8.60
MC-2020	546.67	8	2	3.19	116.09	9.04
MC-2023	546.67	8	2	3.19	116.09	9.04
MC-2081	583.73	9	2	2.98	121.66	11.57
MC-2098	523.67	7	2	2.88	103.20	9.88
MC-2181	513.64	9	2	1.62	121.02	9.65
MC-2273	562.08	7	2	3.37	103.20	10.29
MC-2299	594.78	9	2	1.39	148.96	11.15
MC-2389	528.65	10	2	1.24	133.91	9.45
MC-2405	530.69	9	2	2.34	144.33	9.64
MC-2407	516.64	8	2	0.81	123.51	9.15
MC-2625	511.62	9	2	1.74	128.98	9.18
MC-2814	500.60	10	2	0.77	133.91	8.65
MC-2934	497.60	9	2	1.44	128.98	8.95
MC-3066	510.64	8	2	2.35	116.09	9.23
MC-3275	526.66	9	3	-0.12	157.75	10.20
MC-3307	539.63	9	2	2.37	121.66	8.64
MC-3325	546.67	8	2	3.19	116.09	9.04
MC-3326	547.66	9	2	2.59	128.98	8.98
MC-3337	499.61	9	2	1.38	121.02	8.71
MC-3342	503.64	8	2	1.76	112.43	9.70

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