OpenMolDB

iso-Butanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
74.12	1	1	0.63				SF_C429	None		Not checked

SMILES: CC(C)CO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[iso-Butanol]	1.62			25.0		Toshio Shinbo 2004

isobutanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
74.12	1	1	0.63				SF_C169	None		Not checked

SMILES: CC(C)CO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[isobutanol]	1.55	0.58	1.0	25.0	UV-vis spectroscopy	L. Garcia-Rio 2005

isobutyl alcohol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
74.12	1	1	0.63				JN_221	None		Not checked

SMILES: CC(C)CO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[isobutyl alcohol]	1.62			25.0	spectrophotometry	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[isobutyl alcohol]	1.39	0.40	11.6	25.0	inhibition kinetics method	Oswald S.Tee 1996

isobutyl group on polymer chain

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_182	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[isobutyl group on polymer chain]	1.56				NMR spectroscopy	Akira Harada 1997

isobutyl phenyl sulfide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.28	1	0	3.43				NT_c0212	None		Not checked

SMILES: CC(C)CSc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[isobutyl phenyl sulfide]	3.34				Spectrophotometric method	Hidetake Sakuraba 1991

isobutyric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.11	2	1	0.73				SF_C434	None		Not checked

SMILES: CC(C)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[isobutyric acid]	1.16	-0.10	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[b-Cyclodextrin](1).[isobutyric acid]	2.30	0.38	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[isobutyric acid]	1.52	0.59	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[isobutyric acid]	0.40	0.15	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[isobutyric acid]	0.49		7.0	22.0	NMR titration	Daniel W. Armstrong 2006

isooctyl group on polymer chain

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_184	None

SMILES:

Supramolecules

Name	log K	Method	Ref
[a-Cyclodextrin](1).[isooctyl group on polymer chain]	2.48	NMR spectroscopy	Akira Harada 1997
[b-Cyclodextrin](1).[isooctyl group on polymer chain]	2.47	NMR spectroscopy	Akira Harada 1997
[g-Cyclodextrin](1).[isooctyl group on polymer chain]	1.71	NMR spectroscopy	Akira Harada 1997

isopentyl alcohol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.02				JN_222	None		Not checked

SMILES: CC(C)CCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[isopentyl alcohol]	2.25			25.0	spectrophotometry	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[isopentyl alcohol]	2.03	0.74	11.6	25.0	inhibition kinetics method	Oswald S.Tee 1996

isopropyl alcohol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
60.10	1	1	0.39				JN_220	None		Not checked

SMILES: CC(C)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[isopropyl alcohol]	0.58			25.0	spectrophotometry	Oswald S.Tee 1996
[b-Cyclodextrin](1).[isopropyl alcohol]	0.61	-0.59	11.6	25.0	displacement of a fluorescent probe	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[isopropyl alcohol]	0.55	-0.68	11.6	25.0	inhibition kinetics method	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[isopropyl alcohol]	0.59	-0.55	11.6	25.0	displacement of a fluorescent probe	Oswald S.Tee 1996

isopropyl p-nitrophenyl methylphosphonate; R(-)enantiomer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_293	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[isopropyl p-nitrophenyl methylphosphonate; R(-)enantiomer]	-0.40	-1.49	12.0	25.0	spectrophotometry	C.van Hooidonk 1970
[a-Cyclodextrin](1).[isopropyl p-nitrophenyl methylphosphonate; R(-)enantiomer]	-0.46	-1.32	12.3	25.0	spectrophotometry	C.van Hooidonk 1970
[a-Cyclodextrin](1).[isopropyl p-nitrophenyl methylphosphonate; R(-)enantiomer]	-0.51	-1.11	12.6	25.0	spectrophotometry	C.van Hooidonk 1970
[a-Cyclodextrin](1).[isopropyl p-nitrophenyl methylphosphonate; R(-)enantiomer]	-0.54	-1.61	12.8	25.0	spectrophotometry	C.van Hooidonk 1970
[a-Cyclodextrin](1).[isopropyl p-nitrophenyl methylphosphonate; R(-)enantiomer]	-0.59	-0.86	12.9	25.0	spectrophotometry	C.van Hooidonk 1970

isovaleric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.13	2	1	1.12				SF_C436	None		Not checked

SMILES: CC(C)CC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[isovaleric acid]	1.55	0.08	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[b-Cyclodextrin](1).[isovaleric acid]	2.31	1.73	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[g-Cyclodextrin](1).[isovaleric acid]	1.33	0.53	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[isovaleric acid]	2.16	1.20	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[isovaleric acid]	0.72	0.08	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[isovaleric acid]	1.28	0.23	7.0	22.0	NMR titration	Daniel W. Armstrong 2006

itraconazole

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
705.63	9	0	5.71				SF_C1810	None		Not checked

SMILES: CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[itraconazole]	2.95		7.4	25.0	UV-vis spectroscopy	Ali H. Al-Marzouqi 2006

itraconazole

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
705.63	9	0	5.71				JN_262	None		Not checked

SMILES: CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[itraconazole]	3.72	2.0	25.0	UV spectroscopy, HPLC	Marcus E. Brewster 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[itraconazole]	1.18	4.0	25.0	UV spectroscopy, HPLC	Marcus E. Brewster 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[itraconazole]	3.28	7.0	25.0	UV spectroscopy, HPLC	Marcus E. Brewster 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[itraconazole]	1.58	2.0	25.0	UV spectroscopy, HPLC	Marcus E. Brewster 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[itraconazole]	3.40	4.0	25.0	UV spectroscopy, HPLC	Marcus E. Brewster 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[itraconazole]	0.00	7.0	25.0	UV spectroscopy, HPLC	Marcus E. Brewster 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](3).[itraconazole]	1.08	4.0	25.0	UV spectroscopy, HPLC	Marcus E. Brewster 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](3).[itraconazole]	2.42	7.0	25.0	UV spectroscopy, HPLC	Marcus E. Brewster 2002

ketoconazole

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
531.43	7	0	4.21				SF_C708	None		Not checked

SMILES: CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[ketoconazole]	3.97	2.30	6.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[g-Cyclodextrin](1).[ketoconazole]	2.93	1.48	6.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoconazole]	3.81	2.48	6.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoconazole]	3.93	2.60	6.0	20.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoconazole]	3.57	2.48	6.0	35.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoconazole]	3.41	2.48	6.0	45.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[ketoconazole]	4.16	2.54	6.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[ketoconazole]	4.42	3.15	5.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[ketoconazole]	4.38	2.70	6.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[ketoconazole]	3.54	2.18	5.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[ketoconazole]	4.48	3.00	6.0	20.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[ketoconazole]	4.18	2.70	6.0	35.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[ketoconazole]	4.06	2.30	6.0	45.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[ketoconazole]	2.73	1.48	6.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005

ketoprofen

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
254.28	3	1	3.11				SF_C1707	None		Not checked

SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[ketoprofen]	1.28		7.4	37.0	UV-vis spectroscopy	Francesco Castelli 1992
[b-Cyclodextrin](1).[ketoprofen]	2.59		8.0	25.0	HPLC-method	E. Antoniadou-Vyza 2005