OpenMolDB

risperidone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
410.48	4	0	3.53				SF_C133	None		Not checked

SMILES: CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[risperidone]	3.35	10.5	25.0	UV-Vis spectroscopy	M.B. Zughul 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[risperidone]	1.34	10.5	25.0	UV-Vis spectroscopy	M.B. Zughul 2005
[a-Cyclodextrin](1).[risperidone]	1.38	10.5	25.0	UV-Vis spectroscopy	M.B. Zughul 2005
[b-Cyclodextrin](1).[risperidone]	2.05	2.0	25.0	UV-Vis spectroscopy	M.B. Zughul 2005
[b-Cyclodextrin](1).[risperidone]	2.97	5.65	25.0	UV-Vis spectroscopy	M.B. Zughul 2005
[b-Cyclodextrin](1).[risperidone]	3.39	10.5	25.0	UV-Vis spectroscopy	M.B. Zughul 2005
[b-Cyclodextrin](1).[risperidone]	2.64	12.4	25.0	UV-Vis spectroscopy	M.B. Zughul 2005
[b-Cyclodextrin](2).[risperidone]	1.72	10.5	25.0	UV-Vis spectroscopy	M.B. Zughul 2005
[b-Cyclodextrin](2).[risperidone]	2.00	12.4	25.0	UV-Vis spectroscopy	M.B. Zughul 2005
[g-Cyclodextrin](1).[risperidone]	2.16	10.5	25.0	UV-Vis spectroscopy	M.B. Zughul 2005

rocuronium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
609.68	5	1	1.31				SF_C99	None		Not checked

SMILES: [Br-].CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[N+]6(CCCC6)CC=C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[rocuronium bromide]	6.11	5.48	7.0	10.0	Isothermal titration microcalorimetry	Ronald Palin 2005
[g-Cyclodextrin](1).[rocuronium bromide]	6.15	5.30	7.0	25.0	Isothermal titration microcalorimetry	Ronald Palin 2005
[g-Cyclodextrin](1).[rocuronium bromide]	6.04	5.48	7.0	32.0	Isothermal titration microcalorimetry	Ronald Palin 2005
[g-Cyclodextrin](1).[rocuronium bromide]	5.95	5.30	7.0	35.0	Isothermal titration microcalorimetry	Ronald Palin 2005
[g-Cyclodextrin](1).[rocuronium bromide]	5.54	4.48	7.0	40.0	Isothermal titration microcalorimetry	Ronald Palin 2005
[g-Cyclodextrin](0.5).[rocuronium bromide]	3.60	3.18	7.0	10.0	Isothermal titration microcalorimetry	Ronald Palin 2005
[g-Cyclodextrin](0.5).[rocuronium bromide]	3.30	2.70	7.0	25.0	Isothermal titration microcalorimetry	Ronald Palin 2005
[g-Cyclodextrin](0.5).[rocuronium bromide]	3.18	2.48	7.0	32.0	Isothermal titration microcalorimetry	Ronald Palin 2005
[g-Cyclodextrin](0.5).[rocuronium bromide]	3.11	2.23	7.0	35.0	Isothermal titration microcalorimetry	Ronald Palin 2005
[g-Cyclodextrin](0.5).[rocuronium bromide]	2.85	2.00	7.0	40.0	Isothermal titration microcalorimetry	Ronald Palin 2005

rofecoxib

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
314.36	4	0	3.64				SF_C41	None		Not checked

SMILES: C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[rofecoxib]	2.29		7.0	30.0	UV/VIS spectrometry	Sanjula Baboota, 2005

rose bengal

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
1017.64	2	0	8.10				SF_C141	None		Not checked

SMILES: [Na+].[Na+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c([O-])c(I)cc24)I

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[rose bengal]	1.80	0.30	7.0	25.0	UV-Vis spectroscopy	P. Fini 2004
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[rose bengal]	1.83	1.18	7.0	25.0	Calorimetry	P. Fini 2004
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[rose bengal]	2.08	0.85	7.0	25.0	UV-Vis spectroscopy	P. Fini 2004
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[rose bengal]	1.95	1.00	7.0	25.0	Calorimetry	P. Fini 2004
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[rose bengal]	2.15	1.48	7.0	25.0	UV-Vis spectroscopy	P. Fini 2004
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[rose bengal]	2.11	1.30	7.0	25.0	Calorimetry	P. Fini 2004
[2-O-(2-Hydroxy)propyl-g-Cyclodextrin](1).[rose bengal]	2.28	1.48	7.0	25.0	UV-Vis spectroscopy	P. Fini 2004
[2-O-(2-Hydroxy)propyl-g-Cyclodextrin](1).[rose bengal]	2.32	1.30	7.0	25.0	Calorimetry	P. Fini 2004

rutin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
610.52	15	10	-1.69				SF_C24	None		Not checked

SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[rutin]	2.35	1.15	7.0	25.0	Fluorescence Spectroscopy and Ferric Reducing/Antioxidant Power Assay (FRAP) techniques	Emilio Alvarez-Parrilla 2005

salbutamol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
239.31	4	4	1.70				SF_C902	None		Not checked

SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)c1

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[salbutamol]	0.98	7.0	37.0	Affinity capillary electrophoresis	M. Taverna 1996
[Ethylated-ß-Cyclodextrin (DS ~14)](1).[salbutamol]	2.18	7.0	37.0	Affinity capillary electrophoresis	M. Taverna 1996
[Ethylated-ß-Cyclodextrin (DS ~14)](1).[salbutamol]	1.64	11.0	37.0	Affinity capillary electrophoresis	M. Taverna 1996

salbutamol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
239.31	4	4	1.70				SF_C903	None		Not checked

SMILES: CC(C)(C)NCC(O)c1ccc(O)c(CO)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

salicylate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.11	2	1	-0.24				JN_67	None		Not checked

SMILES: Oc1ccccc1C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[salicylate]	2.38	1.54	1.0	25.0	fluorescence emission spectroscopy	Emilio Aicart 1997

salicylate ion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.11	2	1	-0.24				JN_353	None		Not checked

SMILES: Oc1ccccc1C([O-])=O

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[salicylate ion]	1.04		25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[a-Cyclodextrin](1).[salicylate ion]	0.90	-0.52	25.0	capillary electrophoresis(IAD)	Wolfgang Zimmermann 1998
[a-Cyclodextrin](1).[salicylate ion]	1.18	0.78	25.0	capillary electrophoresis(DAD)	Wolfgang Zimmermann 1998
[b-Cyclodextrin](1).[salicylate ion]	1.54		25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[b-Cyclodextrin](1).[salicylate ion]	1.91	0.48	25.0	capillary electrophoresis(IAD)	Wolfgang Zimmermann 1998
[b-Cyclodextrin](1).[salicylate ion]	1.70	0.85	25.0	capillary electrophoresis(DAD)	Wolfgang Zimmermann 1998
[cyclomaltodecaose](1).[salicylate ion]	0.90		25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltododecaose](1).[salicylate ion]	0.95		25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltononaose](1).[salicylate ion]	0.95		25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltotridecaose](1).[salicylate ion]	1.00		25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltoundecaose](1).[salicylate ion]	0.90		25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[g-Cyclodextrin](1).[salicylate ion]	1.11		25.0	capillary electrophoresis	Wolfgang Zimmermann 1998

salicylic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.12	3	2	1.09				JN_66	None		Not checked

SMILES: OC(=O)c1ccccc1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[salicylic acid]	3.09	2.26	1.0	25.0	fluorescence emission spectroscopy	Emilio Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[salicylic acid]	2.39	1.57	7.0	25.0	fluorescence emission spectroscopy	Emilio Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[salicylic acid]	3.20		2.0	25.0	fluorescence emission spectroscopy	Emilio Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[salicylic acid]	1.77		4.0	25.0	fluorescence emission spectroscopy	Emilio Aicart 1997

salicylidine-3,4,7-methyl amine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C582	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[salicylidine-3,4,7-methyl amine]	2.83		7.0	23.0	Fluorescence spectroscopy	S. Mukherjee 2005
[g-Cyclodextrin](1).[salicylidine-3,4,7-methyl amine]	2.38		7.0	23.0	Fluorescence spectroscopy	S. Mukherjee 2005

sanguinarine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
332.33	4	0	3.43				SF_C1459	None		Not checked

SMILES: C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[dansyl-glycine-b-cyclodextrin](1).[sanguinarine]	5.76	3.90		25.0	Fluorescence spectroscopy	Gyu Heon Cho 1998

sebacic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
202.25	4	2	2.28				SF_C159	None		Not checked

SMILES: OC(=O)CCCCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[sebacic acid]	3.30	2.60	9.0	80.0	electrospray ionization mass spectrometry	Valérie Gabelica 2003

sec-Butanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
74.12	1	1	0.78				SF_C427	None		Not checked

SMILES: CCC(C)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[sec-Butanol]	1.19			25.0		Toshio Shinbo 2004

sertaconazole

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
437.77	2	0	7.02				SF_C601	None		Not checked

SMILES: Clc1ccc(C(Cn2ccnc2)OCc3csc4c(Cl)cccc34)c(Cl)c1

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[sertaconazole]	2.73	1.2	25.0	UV-vis spectroscopy	Juan J. Torres-Labandeira 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[sertaconazole]	1.58	5.8	25.0	UV-vis spectroscopy	Juan J. Torres-Labandeira 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[sertaconazole]	0.91	7.4	25.0	UV-vis spectroscopy	Juan J. Torres-Labandeira 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[sertaconazole]	0.76	1.2	25.0	UV-vis spectroscopy	Juan J. Torres-Labandeira 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[sertaconazole]	1.80	7.4	25.0	UV-vis spectroscopy	Juan J. Torres-Labandeira 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[sertaconazole]	-1.70	5.8	25.0	UV-vis spectroscopy	Juan J. Torres-Labandeira 2006