OpenMolDB

dodecylethyldimethylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
322.37	0	0	2.01				JN_75	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dodecylethyldimethylammonium bromide]	0.18			25.0	fluorescence spectroscopy	Emilio Aicart 1997

dodecylethyldimethylammonium ion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
242.46	0	0	5.00				JN_76	None		Not checked

SMILES: C[N+](CC)(CCCCCCCCCCCC)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dodecylethyldimethylammonium ion]	3.51	2.90		25.0	fluorescence spectroscopy	Emilio Aicart 1997

dodecylpyridinium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
328.33	0	0	1.90				JN_179	None		Not checked

SMILES: [Br-].CCCCCCCCCCCC[n+]1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[dodecylpyridinium bromide]	4.40				Electromotive force	E. Wyn-Jones 1995
[b-Cyclodextrin](1).[dodecylpyridinium bromide]	4.27				isothermal titration calorimetry	E. Wyn-Jones 1995

dodecylsulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
249.39	2	0	4.53				SF_C805	None		Not checked

SMILES: CCCCCCCCCCCC[S]([O-])(=O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-cyclodextrin-based molecular tube](0.5).[dodecylsulfonate]	5.10	3.60	7.0	25.0	isothermal titration calorimetry	Nobuhiko Yui 2001
[a-cyclodextrin-based molecular tube](0.5).[dodecylsulfonate]	4.80	3.64	7.0	15.0	isothermal titration calorimetry	Nobuhiko Yui 2001
[a-cyclodextrin-based molecular tube](0.5).[dodecylsulfonate]	4.99	3.84	7.0	35.0	isothermal titration calorimetry	Nobuhiko Yui 2001

dodecyltrimethylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.34	0	0	1.62				SF_C1640	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[dodecyltrimethylammonium bromide]	3.50	2.20	7.0	25.0	Calorimetry	De-Zhi Sun 2005
[a-Cyclodextrin](2).[dodecyltrimethylammonium bromide]	6.69	5.40	7.0	25.0	Calorimetry	De-Zhi Sun 2005

dodecyltrimethylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.34	0	0	1.62				JN_8	None		Not checked

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

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[b-Cyclodextrin](1).[dodecyltrimethylammonium bromide]	3.38	2.78	25.0	computerized electrical conductivity technique	Emilio Aicart 1995
[b-Cyclodextrin](1).[dodecyltrimethylammonium bromide]	4.26			Electromotive force	E. Wyn-Jones 1995
[b-Cyclodextrin](1).[dodecyltrimethylammonium bromide]	4.37			isothermal titration calorimetry	E. Wyn-Jones 1995
[b-Cyclodextrin](1).[dodecyltrimethylammonium bromide]	3.16		25.0		Emilia Iglesias 1998
[b-Cyclodextrin](1).[dodecyltrimethylammonium bromide]	3.48		25.0	NMR, mass spectrometry	Emilia Iglesias 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dodecyltrimethylammonium bromide]	3.46	2.88	25.0	computerized electrical conductivity technique	Emilio Aicart 1995

dodecyltrimethylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.34	0	0	1.62				JN_178	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

dodecyltrimethylammonium chloride

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
263.89	0	0	1.62				SF_C1635	None		Not checked

SMILES: [Cl-].CCCCCCCCCCCC[N+](C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Soluble b-Cyclodextrin polymer](1).[dodecyltrimethylammonium chloride]	4.08	3.08	7.0	25.0	Fluorescence spectroscopy	Catherine Amiel 2005
[Soluble b-Cyclodextrin polymer](1).[dodecyltrimethylammonium chloride]	3.26	2.48	7.0	25.0	Surface tension	Catherine Amiel 2005
[Soluble b-Cyclodextrin polymer](1).[dodecyltrimethylammonium chloride]	3.15	2.30	7.0	25.0	Conductance measurements	Catherine Amiel 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dodecyltrimethylammonium chloride]	3.98	2.30	7.0	25.0	Fluorescence spectroscopy	Catherine Amiel 2005
[b-Cyclodextrin](1).[dodecyltrimethylammonium chloride]	4.23	2.85	7.0	25.0	Fluorescence spectroscopy	Catherine Amiel 2005
[b-Cyclodextrin](1).[dodecyltrimethylammonium chloride]	4.18			23.0	Surface plasmon resonance	Véronique Wintgens 2005

dodecyltrimethylammonium chloride

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
263.89	0	0	1.62				JN_W_6	None		Not checked

SMILES: [Cl-].CCCCCCCCCCCC[N+](C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

doxazosin enantiomer(2)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_207	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[doxazosin enantiomer(2)]	2.81	1.74			HPLC	Anthony F. Fell 1998

doxepin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
315.84	2	0	0.97				SF_C1820	None		Not checked

SMILES: [H+].[Cl-].CN(C)CC\C=C/1c2ccccc2COc3ccccc13

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[doxepin]	4.12	1.85	6.0	25.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[b-Cyclodextrin](1).[doxepin]	4.62	2.48	6.0	5.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[b-Cyclodextrin](1).[doxepin]	4.35	2.00	6.0	15.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[b-Cyclodextrin](1).[doxepin]	3.88	1.48	6.0	37.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[a-Cyclodextrin](1).[doxepin]	1.70	0.30	6.0	25.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992

doxorubicin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
543.52	12	6	0.70				SF_C1740	None		Not checked

SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[doxorubicin]	2.81	1.5	25.0	HPLC-method	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[doxorubicin]	2.30	1.5	50.0	HPLC-method	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[doxorubicin]	2.78	1.5	25.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[doxorubicin]	2.51	1.5	50.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[doxorubicin]	2.78	3.0	25.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[doxorubicin]	2.46	3.0	50.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[doxorubicin]	2.83	7.0	25.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[doxorubicin]	2.79	10.0	25.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[doxorubicin]	2.85	10.0	25.0	UV-vis spectroscopy	W. J. M. Underberg 1990

doxorubicin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
543.52	12	6	0.70				JN_AN_1	None		Not checked

SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Soluble b-Cyclodextrin polymer](1).[doxorubicin]	8.15				Surface plasmon resonance	Takashi Yamanoi 2006
[mono-glucose-branched CD](1).[doxorubicin]	5.34				Surface plasmon resonance	Takashi Yamanoi 2005

econazole nitrate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
444.70	4	1	5.98				SF_C142	None		Not checked

SMILES: O[N+]([O-])=O.Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[econazole nitrate]	2.92	0.18		30.0	PH metric titration	Moustafa M.G. Fouda 2006

endo-8-azibicyclo[3.2.1]octan-3-ol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C169	None

SMILES:

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[b-Cyclodextrin](1).[endo-8-azibicyclo[3.2.1]octan-3-ol]	4.05	3.48		NMR	Udo H. Brinker 2004
[b-Cyclodextrin](1).[endo-8-azibicyclo[3.2.1]octan-3-ol]	4.03	3.30		Induced circular dichroism spectroscopy	Udo H. Brinker 2004
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[endo-8-azibicyclo[3.2.1]octan-3-ol]	2.66	1.78	27.0	NMR	Udo H. Brinker 2004
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[endo-8-azibicyclo[3.2.1]octan-3-ol]	2.74	1.78	20.0	Induced circular dichroism spectroscopy	Udo H. Brinker 2004