Non-peptidic Macrocycle Database

MC-0054

Name
Unique ID		MC-0054
Original ID		12 (Pennington et al., 2021)
Common Name
Structure Representations
InchiKey		XYDUVAITILHFIU-UHFFFAOYSA-N
Isomeric SMILES		CS(=O)(=O)NC1CCCN2C(=O)COc3c(F)cc(F)cc3C3CCC(CC3)OCC12
SMILES (Ring)		C1=COCCNCCOCCCC1
Permeability
Assay		MDCK
Endpoint		P_app AB
Value		2.3
Unit		10^-6 cm/s
Standardized Value		-5.64
Molecule Descriptors
MW (Da)	458.53	NRotB	2
HBA	5	Kier Index (Φ)	6.50
HBD	1	AR	0.23
cLogP	2.31	Fsp³	0.67
TPSA (Å²)	93.32	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-0050	408.52	5	1	1.64	93.32	5.62
MC-0051	424.52	6	1	1.22	102.55	6.10
MC-0054	458.53	5	1	2.31	93.32	6.50
MC-0055	426.55	5	1	2.64	76.25	6.44
MC-0057	423.54	6	1	1.43	106.21	6.08
MC-0059	450.60	5	1	2.81	93.32	6.34
MC-0060	436.57	5	1	2.42	93.32	6.36
MC-0061	394.54	5	1	2.11	76.25	5.73
MC-0063	426.51	5	1	1.78	93.32	5.81
MC-0066	423.54	6	1	1.43	106.21	6.08
MC-0068	423.54	6	1	1.43	106.21	6.08
MC-0070	440.54	5	1	2.17	93.32	6.31
MC-0074	444.50	5	1	2.23	93.32	5.75
MC-0075	480.48	5	1	2.51	93.32	6.14
MC-0076	424.52	7	1	0.82	119.10	6.03
MC-0077	424.52	7	1	0.82	119.10	6.03
MC-0078	501.44	5	1	2.79	93.32	6.72
MC-0079	444.54	5	1	2.78	76.25	6.62
MC-0080	410.58	5	1	2.50	76.25	5.49
MC-0082	422.59	5	1	2.89	76.25	6.49
MC-0084	409.55	6	1	1.90	89.14	6.20

Select	Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
	MC-0054	MDCK	ER	6.2		6.20	(Pennington et al., 2021)

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