OpenMolDB

methyl orange

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
327.33	5	0	4.15				JN_457	None		Not checked

SMILES: [Na+].CN(C)c1ccc(cc1)N=Nc2ccc(cc2)[S]([O-])(=O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

methyl phenyl sulfide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
124.20	1	0	2.41				NT_c0211	None		Not checked

SMILES: CSc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[methyl phenyl sulfide]	3.62				Spectrophotometric method	Hidetake Sakuraba 1991

methyl red

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
269.30	5	1	3.87				JN_372	None		Not checked

SMILES: CN(C)c1ccc(cc1)N=Nc2ccccc2C(O)=O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[methyl red]	4.00	7.2	25.0	UV-vis spectroscopy	Yu Liu 2002
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[methyl red]	3.79	7.2	25.0	UV-vis spectroscopy	Yu Liu 2002
[b-Cyclodextrin](1).[methyl red]	3.54	7.2	25.0	UV-vis spectroscopy	Yu Liu 2002

methyl tert-butyl ether

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	0	1.43				VR_C168	None		Not checked

SMILES: COC(C)(C)C

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[methyl tert-butyl ether]	2.10	25.0	GC	Ji-Won Yang 2003
[b-Cyclodextrin](1).[methyl tert-butyl ether]	2.56	25.0	GC	Ji-Won Yang 2003
[g-Cyclodextrin](1).[methyl tert-butyl ether]	2.56	25.0	GC	Ji-Won Yang 2003
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[methyl tert-butyl ether]	2.50	25.0	GC	Ji-Won Yang 2003
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[methyl tert-butyl ether]	2.35	25.0	GC	Ji-Won Yang 2003

methylamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
31.06	1	1	0.28				SF_C460	None		Not checked

SMILES: CN

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-b-Cyclodextrin](1).[methylamine]	1.14	0.58	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[methylamine]	0.68		7.0	22.0	NMR titration	Daniel W. Armstrong 2006

methylbenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
92.14	0	0	1.99				JN_83	None		Not checked

SMILES: Cc1ccccc1

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[methylbenzene]	1.56	0.43	25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998
[a-Cyclodextrin](1).[methylbenzene]	1.52	0.48	25.0		Qing-Xiang Guo 1998
[b-Cyclodextrin](1).[methylbenzene]	2.33	1.08	25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998
[b-Cyclodextrin](1).[methylbenzene]	2.15	1.00	25.0		Qing-Xiang Guo 1998

methyldimethylbenzylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
230.14	0	0	-1.10				SF_C1649	None		Not checked

SMILES: [Br-].C[N+](C)(C)Cc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[methyldimethylbenzylammonium bromide]	1.09	-1.00		25.0	UV-vis spectroscopy	B. Tutaj 2005

methylene blue

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
319.85	3	0	0.87				SF_C1182	None		Not checked

SMILES: [Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[methylene blue]	3.65	7.2	25.0	UV-vis spectroscopy	Hong-Yuan Chen 1999
[b-Cyclodextrin](1).[methylene blue]	3.65	7.2	25.0	Electrochemical method	Hong-Yuan Chen 1999
[b-Cyclodextrin](1).[methylene blue]	3.64	7.2	20.0	Cyclic voltammetry	Hong-Yuan Chen 1999
[b-Cyclodextrin](1).[methylene blue]	2.32	7.2	25.0	fluorescence spectroscopy	Yu Liu 2002

methylene blue

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
319.85	3	0	0.87				SF_C745	None		Not checked

SMILES: [Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

methylene blue

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
319.85	3	0	0.87				JN_370	None		Not checked

SMILES: [Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[methylene blue]	3.83		7.2	25.0	fluorescence spectroscopy	Yu Liu 2002
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[methylene blue]	3.60		7.2	25.0	fluorescence spectroscopy	Yu Liu 2002

methyloctyl viologen

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_377	None

SMILES:

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[6-O-(2-sulfonato-6-naphthyl)-BCD](1).[methyloctyl viologen]	3.67	2.30	25.0	circular dichroism	Joon Woo Park 2002
[6-O-(2-sulfonato-6-naphthyl)-BCD](1).[methyloctyl viologen]	1.41		25.0	absorption spectroscopy	Joon Woo Park 2002
[b-Cyclodextrin](1).[methyloctyl viologen]	2.95		25.0	circular dichroism	Joon Woo Park 2003
[mono-6-O-(2-naphthyl)-BCD](1).[methyloctyl viologen]	3.40		25.0	fluorescence spectroscopy	Joon Woo Park 2003
[mono-6-O-(2-sulfonato-6-naphthyl)-BCD](1).[methyloctyl viologen]	3.67		25.0	fluorescence spectroscopy	Joon Woo Park 2003
[mono-6-O-(2-sulfonato-6-naphthyl)-BCD](1).[methyloctyl viologen]	1.41			circular dichroism	Joon Woo Park 2003

metoprolol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
267.36	4	2	2.00				NT_b0163	None		Not checked

SMILES: COCCc1ccc(OCC(O)CNC(C)C)cc1

Supramolecules

Name	log K	SD	pH	Method	Ref
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[metoprolol]	2.56		5.0	HPLC	Jong-Seong Kang 2002
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[metoprolol]	2.39		4.0	UV	Jong-Seong Kang 2002
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[metoprolol]	2.37	1.28	4.0	CE	Jong-Seong Kang 2002

mixed b-CD and a-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0069	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mixed b-CD and a-CD](1).[N-(lissamine-rhodamineB)-labeled bis-adamantane]	7.18		7.5	25.0	Fluorescence spectroscopy	Bart Jan Ravoo 2005

modified BCD (with bridging disulfonates)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0279	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[modified BCD (with bridging disulfonates)](1).[2-naphthalenesulfonate]	3.94	0.02	7.2	25.0	calorimetric titration	Yoshihisa Inoue 1993
[modified BCD (with bridging disulfonates)](1).[1-anilino-8-naphthalenesulfonate]	3.11					Yoshihisa Inoue 1993

modified BCD der. 8

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0179	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[modified BCD der. 8](1).[m-cresol purple]	2.93		7.0	25.0	fluorescence spectroscopy	Paul J. Smith 1998
[modified BCD der. 8](1).[tyrosine]	1.48	0.48	7.0	25.0	fluorescence spectroscopy	Paul J. Smith 1998
[modified BCD der. 8](1).[phosphotyrosine]	2.54	0.90	7.0	25.0	fluorescence spectroscopy	Paul J. Smith 1998