OpenMolDB

diflunisal

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
250.20	3	2	3.04				SF_C918	None		Not checked

SMILES: OC(=O)c1cc(ccc1O)c2ccc(F)cc2F

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[diflunisal]	3.59	2.56	7.4	24.0	Equilibrium dialysis method-HPLC method	James Blanchard 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[diflunisal]	3.53		7.4	25.0	Microcalorimetric titrations	James Blanchard 1999

diflunisal

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
250.20	3	2	3.04				JN_114	None		Not checked

SMILES: OC(=O)c1cc(ccc1O)c2ccc(F)cc2F

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[diflunisal]	3.18	2.00	7.4		absorption spectroscopy, induced circular dichroism	Sandra Monti 1999

diheptyl-phthalate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
362.50	4	0	5.94				NT_b0119	None		Not checked

SMILES: CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[diheptyl-phthalate]	6.95			25.0	fluorescence spectroscopy	Murai, Shoji 1998

dihydrostilbene derivative

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1340	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 2](1).[dihydrostilbene derivative]	4.00				Circular dichroism spectroscopy	Ronald Breslow 1989

dimethindene, R(-) enantiomer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_445	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[dimethindene, R(-) enantiomer]	2.70				NMR spectroscopy	Gottfried Blaschke 1998

dimethindene, S(+) enantiomer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_444	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[dimethindene, S(+) enantiomer]	2.66				NMR spectroscopy	Gottfried Blaschke 1998

dimethyl isophthalate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
194.18	4	0	1.26				JN_204	None		Not checked

SMILES: COC(=O)c1cccc(c1)C(=O)OC

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[dimethyl isophthalate]	2.20		25.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[a-Cyclodextrin](1).[dimethyl isophthalate]	2.31	1.36	5.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[a-Cyclodextrin](1).[dimethyl isophthalate]	2.19	1.49	15.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[a-Cyclodextrin](1).[dimethyl isophthalate]	2.12	1.60	35.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[a-Cyclodextrin](1).[dimethyl isophthalate]	2.01	0.70	45.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl isophthalate]	2.48		25.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl isophthalate]	2.43	1.26	5.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl isophthalate]	2.48	1.59	15.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl isophthalate]	2.55	1.51	35.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl isophthalate]	2.69	2.05	45.0	fluorescence spectroscopy	Francisco Mendicuti 2004

dimethyl phthalate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
194.18	4	0	1.26				NT_c0236	None		Not checked

SMILES: COC(=O)c1ccccc1C(=O)OC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[dimethyl phthalate]	2.93		7.0	25.0	self-assembled monolayer	Hiromi Kitano 2000
[a-Cyclodextrin](1).[dimethyl phthalate]	4.62		7.0	25.0	UV-VIS	Hiromi Kitano 2000

dimethyl phthalate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
194.18	4	0	1.26				JN_205	None		Not checked

SMILES: COC(=O)c1ccccc1C(=O)OC

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[b-Cyclodextrin](1).[dimethyl phthalate]	1.84		25.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl phthalate]	1.97	1.26	5.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl phthalate]	1.91	1.20	15.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl phthalate]	1.75	1.23	35.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl phthalate]	1.48	1.48	45.0	fluorescence spectroscopy	Francisco Mendicuti 2004

dimethyl sulfide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
62.13	1	0	0.98				SF_C446	None		Not checked

SMILES: CSC

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[dimethyl sulfide]	1.40	0.34	22.0	HS-GCMS	Daniel W. Armstrong 2006
[b-Cyclodextrin](1).[dimethyl sulfide]	1.24	0.50	22.0	HS-GCMS	Daniel W. Armstrong 2006
[g-Cyclodextrin](1).[dimethyl sulfide]	0.92	-0.35	22.0	HS-GCMS	Daniel W. Armstrong 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dimethyl sulfide]	0.64	-0.92	22.0	HS-GCMS	Daniel W. Armstrong 2006
[Sulfated-a-Cyclodextrin](1).[dimethyl sulfide]	-0.43	-1.22	22.0	HS-GCMS	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[dimethyl sulfide]	-0.37	-1.52	22.0	HS-GCMS	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[dimethyl sulfide]	0.20	-0.82	22.0	HS-GCMS	Daniel W. Armstrong 2006

dimethyl terephthalate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
194.18	4	0	1.26				SF_C1258	None		Not checked

SMILES: COC(=O)c1ccc(cc1)C(=O)OC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[dimethyl terephthalate]	2.67	0.90	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984
[a-Cyclodextrin](1).[dimethyl terephthalate]	2.58			25.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[a-Cyclodextrin](1).[dimethyl terephthalate]	2.98	1.61		5.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[a-Cyclodextrin](1).[dimethyl terephthalate]	2.81	1.43		15.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[a-Cyclodextrin](1).[dimethyl terephthalate]	2.46	1.04		35.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[a-Cyclodextrin](1).[dimethyl terephthalate]	2.50	1.62		45.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[a-Cyclodextrin](2).[dimethyl terephthalate]	2.04	0.67	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984

dimethyl terephthalate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
194.18	4	0	1.26				JN_203	None		Not checked

SMILES: COC(=O)c1ccc(cc1)C(=O)OC

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[b-Cyclodextrin](1).[dimethyl terephthalate]	2.95		25.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl terephthalate]	3.06	1.77	5.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl terephthalate]	2.98	1.70	15.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl terephthalate]	2.92	1.76	35.0	fluorescence spectroscopy	Francisco Mendicuti 2004
[b-Cyclodextrin](1).[dimethyl terephthalate]	2.87	1.68	45.0	fluorescence spectroscopy	Francisco Mendicuti 2004

dimethyl-phthalate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
194.18	4	0	1.26				NT_b0115	None		Not checked

SMILES: COC(=O)c1ccccc1C(=O)OC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[dimethyl-phthalate]	1.60			25.0	fluorescence spectroscopy	Murai, Shoji 1998

dimethyldithiolethione

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
164.31	2	0	3.32				SF_C1722	None		Not checked

SMILES: CC1S[S](=S)C=C1C

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[dimethyldithiolethione]	2.61	7.0	37.0	HPLC-method	Gilles Dollo 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dimethyldithiolethione]	2.82	7.0	37.0	HPLC-method	Gilles Dollo 1999
[SBE7-b-CD](1).[dimethyldithiolethione]	2.88	7.0	37.0	HPLC-method	Gilles Dollo 1999

dimetindene maleate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.49	6	2	3.86				JN_A_1	None		Not checked

SMILES: CC(c1ccccn1)C2=C(CCN(C)C)Cc3ccccc23.OC(=O)\C=C/C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[dimetindene maleate]	2.08	1.00	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](2).[dimetindene maleate]	2.23	1.00	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004