Non-peptidic Macrocycle Database

MC-0087

Name
Unique ID		MC-0087
Original ID		roxithromycin (Nožinić et al., 2010)
Common Name		Roxithromycin
Structure Representations
InchiKey		RXZBMPWDPOLZGW-XMRMVWPWSA-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)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
SMILES (Ring)		C1CCCCCCOCCCCCC1
Permeability
Assay		MDCK
Endpoint		ER+Inh.
Value		16
Unit
Standardized Value		16.00
Molecule Descriptors
MW (Da)	837.06	NRotB	13
HBA	17	Kier Index (Φ)	18.80
HBD	5	AR	0.00
cLogP	2.21	Fsp³	0.95
TPSA (Å²)	216.89	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	11.74
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-0087	MDCK	ER	80		80.00	(Nožinić et al., 2010)
MC-0087	Caco-2	ER	21.3		21.30	(Nožinić et al., 2010)
MC-0087	Caco-2	ER+Inh.	2.2		2.20	(Nožinić et al., 2010)
MC-0087	MDCK	Papp BA	298 ± 7.5	nm/s	-4.53	(Nožinić et al., 2010)
MC-0087	Caco-2	Papp BA+Inh.	188.3±5.6	nm/s	-4.72	(Nožinić et al., 2010)
MC-0087	Caco-2	Papp BA	110.9 ± 9.1	nm/s	-4.96	(Nožinić et al., 2010)
MC-0087	MDCK	Papp BA+Inh.	98.5±14.5	nm/s	-5.01	(Nožinić et al., 2010)
MC-0087	Caco-2	Papp AB+Inh.	86.9±5.5	nm/s	-5.06	(Nožinić et al., 2010)
MC-0087	PAMPA	Papp	35.6±1.5	nm/s	-5.45	(Nožinić et al., 2010)
MC-0087	PAMPA	Papp	0.76	10^-6 cm/s	-6.12	(Miyachi et al., 2021)
MC-0087	MDCK	Papp AB+Inh.	6.2±0.9	nm/s	-6.21	(Nožinić et al., 2010)
MC-0087	Caco-2	Papp AB	5.2 ± 1.2	nm/s	-6.28	(Nožinić et al., 2010)
MC-0087	MDCK	Papp AB	3.7 ± 0.4	nm/s	-6.43	(Nožinić et al., 2010)

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