Non-peptidic Macrocycle Database

MC-0086

Name
Unique ID		MC-0086
Original ID		clarithromycin (Nožinić et al., 2010)
Common Name		Clarithromycin
Structure Representations
InchiKey		AGOYDEPGAOXOCK-KCBOHYOISA-N
Isomeric SMILES		CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
SMILES (Ring)		C1CCCCCCOCCCCCC1
Permeability
Assay		MDCK
Endpoint		P_app AB+Inh.
Value		54.1±3.2
Unit		nm/s
Standardized Value		-5.27
Molecule Descriptors
MW (Da)	747.96	NRotB	8
HBA	14	Kier Index (Φ)	15.31
HBD	4	AR	0.00
cLogP	2.44	Fsp³	0.95
TPSA (Å²)	182.91	MRS	14
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-0085	733.94	14	5	1.79	193.91	14.71
MC-0086	747.96	14	4	2.44	182.91	15.31
MC-0087	837.06	17	5	2.21	216.89	18.80
MC-0089	812.02	14	1	4.93	171.85	14.58
MC-3393	837.06	17	5	2.21	216.89	18.80
MC-3805	508.65	8	4	2.96	125.68	8.91
MC-3806	504.62	10	4	1.34	159.82	10.72
MC-3807	550.73	8	4	3.89	125.68	9.63
MC-3827	733.94	14	5	1.79	193.91	14.71
MC-3828	575.74	11	5	0.86	166.22	11.75
MC-3829	719.91	14	6	1.44	202.70	14.48
MC-3830	590.76	12	6	1.12	181.74	12.18
MC-3831	764.95	15	6	2.06	229.25	14.97
MC-3832	735.95	14	6	1.58	197.07	14.97
MC-3950	747.96	14	4	2.44	182.91	15.31
MC-3956	835.09	16	5	2.20	196.33	17.43
MC-4457	837.06	17	5	2.21	216.89	18.80

Name	Assay	Endpoint	Value	Unit	Standardized Value	Source
MC-0086	MDCK	Papp	336	nm/s	-4.47	ChEMBL
MC-0086	MDCK	Papp	10.8	nm/s	-5.97	ChEMBL
MC-0086	Caco-2	Papp BA	9.4	10^-6 cm/s	-5.03	(Lin et al., 2011)
MC-0086	Caco-2	Papp AB	11.9	10^-6 cm/s	-4.92	(Lin et al., 2011)
MC-0086	Caco-2	ER	5.1		5.10	(Lin et al., 2011)
MC-0086	Caco-2	Papp AB	3.5	10^-6 cm/s	-5.46	(Lin et al., 2011)
MC-0086	Caco-2	ER+Inh.	0.8		0.80	(Lin et al., 2011)
MC-0086	Caco-2	Papp	10	10^-6 cm/s	-5.00	(Naylor et al., 2018)
MC-0086	MDCK	ER	31.3		31.30	ChEMBL
MC-0086	Caco-2	Papp BA	18	10^-6 cm/s	-4.74	(Lin et al., 2011)
MC-0086	MDCK	ER+Inh.	2.9		2.90	(Nožinić et al., 2010)
MC-0086	MDCK	Papp AB	3.3 ± 0.9	nm/s	-6.48	(Nožinić et al., 2010)
MC-0086	Caco-2	Papp AB	38.4 ± 4	nm/s	-5.42	(Nožinić et al., 2010)
MC-0086	Caco-2	ER	4.8		4.80	(Nožinić et al., 2010)
MC-0086	PAMPA	Papp	37.8±1.7	nm/s	-5.42	(Nožinić et al., 2010)
MC-0086	Caco-2	Papp BA+Inh.	73.4±5.8	nm/s	-5.13	(Nožinić et al., 2010)
MC-0086	Caco-2	ER+Inh.	1		1.00	(Nožinić et al., 2010)
MC-0086	Caco-2	Papp AB+Inh.	72.9±1.8	nm/s	-5.14	(Nožinić et al., 2010)
MC-0086	MDCK	Papp BA	548.6 ± 42.2	nm/s	-4.26	(Nožinić et al., 2010)
MC-0086	MDCK	ER	166		166.00	(Nožinić et al., 2010)
MC-0086	MDCK	Papp BA+Inh.	159.1±15.3	nm/s	-4.80	(Nožinić et al., 2010)
MC-0086	Caco-2	Papp BA	183.3 ± 6.5	nm/s	-4.74	(Nožinić et al., 2010)
MC-0086	Caco-2	Papp AB+Inh.	28.2	10^-6 cm/s	-4.55	(Rossi Sebastiano et al., 2018)
MC-0086	Caco-2	Papp AB	2.7	10^-6 cm/s	-5.57	(Rossi Sebastiano et al., 2018)
MC-0086	Caco-2	ER	28		28.00	(Rossi Sebastiano et al., 2018)
MC-0086	Caco-2	Papp BA	73.4	10^-6 cm/s	-4.13	(Rossi Sebastiano et al., 2018)
MC-0086	Caco-2	Papp BA+Inh.	32.8	10^-6 cm/s	-4.48	(Rossi Sebastiano et al., 2018)
MC-0086	Caco-2	ER+Inh.	1.2		1.20	(Rossi Sebastiano et al., 2018)

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