Non-peptidic Macrocycle Database

MC-0033

Name
Unique ID		MC-0033
Original ID		1 (Lücking et al., 2015)
Common Name
Structure Representations
InchiKey		ZEZIPBFAGNLJGF-UHFFFAOYSA-N
Isomeric SMILES		CS(=N)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
SMILES (Ring)		C1=COCCCCOCCC=NCNC1
Permeability
Assay		Caco-2
Endpoint		P_app BA
Value		196.6
Unit		nm/s
Standardized Value		-4.71
Molecule Descriptors
MW (Da)	460.51	NRotB	2
HBA	7	Kier Index (Φ)	6.22
HBD	2	AR	0.00
cLogP	4.89	Fsp³	0.27
TPSA (Å²)	105.57	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;

Select	Name	Structure	MW(Da)	HBA	HBD	cLogP	TPSA(Å²)	Kier Index (Φ)
	MC-0033		460.51	7	2	4.89	105.57	6.22

Select	Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
	MC-0033	Caco-2	ER	1.4		1.40	(Lücking et al., 2015)
	MC-0033	Caco-2	Papp AB	138.6	nm/s	-4.86	(Lücking et al., 2015)

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