OpenMolDB

heptakis(2,3-dimethyl-6-sulfate)-beta-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0168	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[heptakis(2,3-dimethyl-6-sulfate)-beta-CD](1).[acebutolol]	1.86	4.0	20.0	Capillary electrophoresis	Jong Seong Kang 2004
[heptakis(2,3-dimethyl-6-sulfate)-beta-CD](1).[celiprolol]	1.86	4.0	20.0	Capillary electrophoresis	Jong Seong Kang 2004
[heptakis(2,3-dimethyl-6-sulfate)-beta-CD](1).[propranolol]	1.66	4.0	20.0	Capillary electrophoresis	Jong Seong Kang 2004
[heptakis(2,3-dimethyl-6-sulfate)-beta-CD](1).[terbutaline]	1.81	4.0	20.0	Capillary electrophoresis	Jong Seong Kang 2004

heptakis(2,6-di-O-n-octyl)BCD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0061	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[heptakis(2,6-di-O-n-octyl)BCD](2).[meso-tetraphenylporphyrin]	8.92			20.0	fluorescence spectroscopy	Ke’an Li 2002

heptakis(3,6-anhydro-2-O-methyl)cyclomaltoheptaose

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0008	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[heptakis(3,6-anhydro-2-O-methyl)cyclomaltoheptaose](1).[Praseodymium (III) nitrate]	3.91	3.30		25.0	NMR	Cécile Baudin 2005

heptakis-6-sulfato-b-cyclodextrin (HSbCD)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0062	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Phe]	2.23				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Phe]	2.23	1.04	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Phe]	1.13	0.59	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Ala-D-Phe]	2.33				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Ala-D-Phe]	2.33	1.00	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Ala-D-Phe]	1.12	0.60	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Phe-L-Phe]	2.19				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Phe-L-Phe]	2.19	1.20	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Phe-L-Phe]	1.28	1.00	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Phe-D-Phe]	2.37				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Phe-D-Phe]	2.37	1.32	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Phe-D-Phe]	1.32	1.04	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Tyr]	2.49				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Tyr]	2.49	1.59	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Ala-L-Tyr]	1.36	0.48	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Ala-D-Tyr]	2.63				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Ala-D-Tyr]	2.63	1.56	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Ala-D-Tyr]	1.28	0.48	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Asp-L-PheOMe]	2.42				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Asp-L-PheOMe]	2.42	1.40	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Asp-L-PheOMe]	1.30	0.48	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Asp-D-PheOMe]	2.55				Capillary electrophoresis	Bezhan Chankvetadze 2004
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Asp-D-PheOMe]	2.51	1.43	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Asp-D-PheOMe]	1.36	0.48	5.3	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[L-Phe-L-Ala]	1.94	1.28	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003
[heptakis-6-sulfato-b-cyclodextrin (HSbCD)](1).[D-Phe-D-Ala]	1.95	1.26	2.5	20.0	Capillary electrophoresis	Gerhard K. E. Scriba 2003

heptakis-6-thio-6-deoxy-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0018	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[heptakis-6-thio-6-deoxy-b-CD](1).[3,4-dihydroxyphenethylamine]	3.81	2.48	7.0	20.0	Cyclic voltammetry, square wave (SWV) voltammetry	Alex Fragoso 2004

heptan-2-ol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.20	1	1	1.95				JN_285	None		Not checked

SMILES: CCCCCC(C)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[heptan-2-ol]	2.97	1.54	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[heptan-2-ol]	2.63	0.57	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[heptan-2-ol]	2.52	1.39	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

heptan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
114.19	1	0	2.16				JN_267	None		Not checked

SMILES: CCCCCC(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[heptan-2-one]	2.55	0.71	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[heptan-2-one]	2.32	0.97	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[heptan-2-one]	2.31	1.31		25.0	fluorescent probe method	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[heptan-2-one]	2.18	-0.16	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

heptan-3-ol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.20	1	1	1.95				JN_287	None		Not checked

SMILES: CCCCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[heptan-3-ol]	2.59	0.66	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[heptan-3-ol]	2.30	0.64	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[heptan-3-ol]	2.19	0.97	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

heptan-3-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
114.19	1	0	2.16				JN_271	None		Not checked

SMILES: CCCCC(=O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[heptan-3-one]	2.22	0.44	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[heptan-3-one]	2.02	0.85	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[heptan-3-one]	1.93	0.47	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

heptan-4-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
114.19	1	0	2.16				JN_283	None		Not checked

SMILES: CCCC(=O)CCC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[heptan-4-one]	2.04	0.60	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[heptan-4-one]	2.06	0.19	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[heptan-4-one]	1.96	0.04	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

heptane

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
100.20	0	0	2.98				SF_C553	None		Not checked

SMILES: CCCCCCC

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[heptane]	1.60	7.0	25.0	Gas chromatography	G.W. Meindersma 2006
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[heptane]	2.60	7.0	25.0	Gas chromatography	G.W. Meindersma 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](0.5).[heptane]	3.38	7.0	25.0	Gas chromatography	G.W. Meindersma 2006
[Randomly methylated-b-Cyclodextrin (DS ~12)](0.5).[heptane]	3.23	7.0	25.0	Gas chromatography	G.W. Meindersma 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](0.33).[heptane]	3.70	7.0	25.0	Gas chromatography	G.W. Meindersma 2006
[2-O-(2-Hydroxy)propyl-a-Cyclodextrin](1).[heptane]	2.30	7.0	25.0	Gas chromatography	G.W. Meindersma 2006

heptane-1,7-diol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
132.20	2	2	0.92				SF_C1440	None		Not checked

SMILES: OCCCCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[heptane-1,7-diol ]	2.44	0.70	7.0	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[heptane-1,7-diol ]	3.00	0.85	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998

heptanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
130.18	2	1	2.04				SF_C1420	None		Not checked

SMILES: CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[heptanoic acid]	2.77	1.62	1.3	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[heptanoic acid]	3.09	1.83	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[heptanoic acid]	6.09	4.83	11.3	25.0	calorimetry	Giuseppina Castronuovo 1996

heptanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
130.18	2	1	2.04				SF_C1426	None		Not checked

SMILES: CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

heptanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
130.18	2	1	2.04				JN_32	None		Not checked

SMILES: CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref