OpenMolDB

ursodeoxycholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.57	4	3	4.48				JN_441	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[ursodeoxycholic acid]	4.63			25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990

ursodeoxycholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.57	4	3	4.48				SF_C1446	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[phenolphthalein-modified b-CD](1).[ursodeoxycholic acid ]	5.59		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998
[alizarin yellow-modified b-cyclodextrin](1).[ursodeoxycholic acid ]	4.97		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998

valdecoxib

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
314.36	4	1	4.75				SF_C598	None		Not checked

SMILES: Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[sulfobutylether-b-cyclodextrin](1).[valdecoxib]	3.15	6.8	25.0	UV-vis spectroscopy	Tayade Pralhad 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[valdecoxib]	2.48	6.8	25.0	UV-vis spectroscopy	Tayade Pralhad 2005
[b-Cyclodextrin](1).[valdecoxib]	2.17	6.8	25.0	UV-vis spectroscopy	Tayade Pralhad 2005

valeric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.13	2	1	1.26				SF_C435	None		Not checked

SMILES: CCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[valeric acid]	2.50	1.32	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[b-Cyclodextrin](1).[valeric acid]	2.28	1.10	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[g-Cyclodextrin](1).[valeric acid]	1.13		7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[valeric acid]	2.00	0.77	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[valeric acid]	1.12	0.43	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[valeric acid]	1.47	0.43	7.0	22.0	NMR titration	Daniel W. Armstrong 2006

vanillin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
152.15	3	1	1.21				SF_C1332	None		Not checked

SMILES: COc1cc(C=O)ccc1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[vanillin]	4.05	3.26	7.0	20.0	NMR spectroscopy	Soundar Divakar 1990

vinpocetine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
350.45	3	0	4.09				SF_C832	None		Not checked

SMILES: CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[vinpocetine]	1.85		7.0	22.0	UV-vis spectroscopy	Laura Ribeiro 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[vinpocetine]	1.54		7.0	22.0	UV-vis spectroscopy	Laura Ribeiro 2002

vinpocetine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
350.45	3	0	4.09				SF_C936	None		Not checked

SMILES: CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[sulfobutylether-b-cyclodextrin](1).[vinpocetine]	2.53		7.0	21.0	UV-vis spectroscopy	Francisco Veiga 2003
[sulfobutylether-b-cyclodextrin](1).[vinpocetine]	2.53	0.90	7.0	22.0	UV-vis spectroscopy	Francisco J.B. Veiga 2003

vinpocetine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
350.45	3	0	4.09				SF_C944	None		Not checked

SMILES: CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

warfarin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.33	3	1	3.61				SF_C1751	None		Not checked

SMILES: CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[warfarin]	2.73	1.28	7.4	37.0	Fluorescence spectroscopy	Serdar Ates 1994
[b-Cyclodextrin](1).[warfarin]	2.72		7.4	37.0	High-performance affinity chromatography	David S. Hage 2004
[b-Cyclodextrin](1).[warfarin]	2.80		1.2	37.0	UV spectroscopy	G. Zingone 2005
[b-Cyclodextrin](1).[warfarin]	2.49		5.0	37.0	UV spectroscopy	G. Zingone 2005
[b-Cyclodextrin](1).[warfarin]	2.00		7.4	37.0	UV spectroscopy	G. Zingone 2005
[b-Cyclodextrin](1).[warfarin]	2.47		5.5	37.0	UV spectroscopy	G. Zingone 2005
[b-Cyclodextrin](1).[warfarin]	2.74		9.5	25.0	fluorescence spectroscopy	Mamoru Kamiya 1997
[b-Cyclodextrin](1).[warfarin]	2.73		7.4		fluorescence spectroscopy	Mamoru Kamiya 1997
[b-Cyclodextrin](1).[warfarin]	2.72				HPLC	Mamoru Kamiya 1997
[b-Cyclodextrin](1).[warfarin]	2.17				infrared spectroscopy, differencial scanning calorimetry	Mamoru Kamiya 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[warfarin]	2.65	1.26	7.4	37.0	Fluorescence spectroscopy	Serdar Ates 1994
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[warfarin]	2.05	0.78	7.4	37.0	Fluorescence spectroscopy	Serdar Ates 1994

warfarin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.33	3	1	3.61				SF_C945	None		Not checked

SMILES: CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

warfarin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.33	3	1	3.61				JN_192	None		Not checked

SMILES: CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[warfarin]	1.58	9.5	25.0	fluorescence spectroscopy	Mamoru Kamiya 1997
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[warfarin]	2.45	9.5	25.0	fluorescence spectroscopy	Mamoru Kamiya 1997
[g-Cyclodextrin](1).[warfarin]	2.28	9.5	25.0	fluorescence spectroscopy	Mamoru Kamiya 1997

warfarin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.33	3	1	3.61				JN_AL_1	None		Not checked

SMILES: CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

xanthon-1

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C52	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[xanthon-1]	1.21		10.0	25.0	Capillary electrophoresis	Huwei Liu 2003

xanthon-10

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C61	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[xanthon-10]	2.97		10.0	25.0	Capillary electrophoresis	Huwei Liu 2003

xanthon-2

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C53	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[xanthon-2]	2.39		10.0	25.0	Capillary electrophoresis	Huwei Liu 2003