OpenMolDB

heptanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.20	1	1	1.95				SF_C700	None		Not checked

SMILES: CCCCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[heptanol]	3.26	2.45	8.0	25.0	UV-vis spectroscopy	Iwao Suzuki 2006

hesperetin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
302.28	6	3	2.52				SF_C1220	None		Not checked

SMILES: COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[hesperetin]	2.79	7.0	15.0	UV-vis spectroscopy	Maria Luisa Calabrò 2004
[b-Cyclodextrin](1).[hesperetin]	2.37	7.0	25.0	UV-vis spectroscopy	Maria Luisa Calabrò 2004
[b-Cyclodextrin](1).[hesperetin]	2.36	7.0	35.0	UV-vis spectroscopy	Maria Luisa Calabrò 2004
[b-Cyclodextrin](1).[hesperetin]	2.11	7.0	45.0	UV-vis spectroscopy	Maria Luisa Calabrò 2004

hesperetin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
302.28	6	3	2.52				SF_C1644	None		Not checked

SMILES: COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hesperetin]	4.28	3.60	7.0	25.0	Fluorescence spectroscopy	M.L. Calabro 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hesperetin]	4.32	3.60	7.0	25.0	UV-vis spectroscopy	M.L. Calabro 2005

hesperidin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
610.56	15	8	-1.16				SF_C1643	None		Not checked

SMILES: COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hesperidin]	1.78	1.30	7.0	25.0	Fluorescence spectroscopy	M.L. Calabro 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hesperidin]	1.95	1.48	7.0	25.0	UV-vis spectroscopy	M.L. Calabro 2005

hexakis (2-O-carboxymethyl-3,6-anhydro)-a-cyclodextrin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0123	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[hexakis (2-O-carboxymethyl-3,6-anhydro)-a-cyclodextrin](1).[lutetium(III) ion]	7.40		7.0	25.0	potentiometric titrations	Pascale Delangle 2005
[hexakis (2-O-carboxymethyl-3,6-anhydro)-a-cyclodextrin](0.5).[lutetium(III) ion]	10.80		7.0	25.0	potentiometric titrations	Pascale Delangle 2005

hexan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
100.16	1	0	1.77				JN_266	None		Not checked

SMILES: CCCCC(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hexan-2-one]	2.12	0.20	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[hexan-2-one]	1.79	0.42	8.0	25.0	displacement of a fluorescent probe	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hexan-2-one]	1.73	0.66	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

hexan-3-ol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.17	1	1	1.56				JN_286	None		Not checked

SMILES: CCCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hexan-3-ol]	2.22	0.35	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[hexan-3-ol]	1.75	-0.06	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hexan-3-ol]	1.68	0.57	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

hexan-3-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
100.16	1	0	1.77				JN_270	None		Not checked

SMILES: CCCC(=O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hexan-3-one]	1.79	0.05	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[hexan-3-one]	1.67	-0.05	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hexan-3-one]	1.56	0.24	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

hexane-1,6-diol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
118.17	2	2	0.53				SF_C1439	None		Not checked

SMILES: OCCCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hexane-1,6-diol]	1.97		7.0	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[hexane-1,6-diol]	2.51	0.78	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998

hexanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.16	2	1	1.65				SF_C1419	None		Not checked

SMILES: CCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hexanoic acid]	2.96	1.41	1.3	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[hexanoic acid]	2.71	1.73	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[hexanoic acid]	5.71	4.73	11.3	25.0	calorimetry	Giuseppina Castronuovo 1996

hexanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.16	2	1	1.65				SF_C1425	None		Not checked

SMILES: CCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

hexanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.16	2	1	1.65				SF_C472	None		Not checked

SMILES: CCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[hexanoic acid]	2.59		7.0	50.0	NMR spectroscopy	Jose J. C. Teixeira-Dias 2004

hexanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.16	2	1	1.65				JN_31	None		Not checked

SMILES: CCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

hexanoic acid-d11

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
127.23	13	1	1.65				SF_C1516	None		Not checked

SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hexanoic acid-d11 ]	2.48	0.60	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

hexathiepane

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
206.42	6	0	3.93				JN_AO_5	None		Not checked

SMILES: C1SSSSSS1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hexathiepane]	-4.52			25.0	gas chromatography-mass spectrometry, scanning electron microscopy	Takeshi Furuta 2005