OpenMolDB

octyltrimethylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
252.23	0	0	0.06				SF_C1639	None		Not checked

SMILES: [Br-].CCCCCCCC[N+](C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 3

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0247	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 3](1).[acridine red]	3.39	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 3](1).[neutral red]	3.48	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 3](1).[brilliant green]	4.12	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 3](1).[rhodamine B]	3.75	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 3](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.14	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 3](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid]	4.11	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003

oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 4

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0248	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 4](1).[acridine red]	3.64	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 4](1).[neutral red]	3.26	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 4](1).[brilliant green]	3.98	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 4](1).[rhodamine B]	3.70	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 4](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.41	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 4](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid]	4.01	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003

oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 5

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0249	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 5](1).[acridine red]	4.39	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 5](1).[neutral red]	3.41	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 5](1).[brilliant green]	3.71	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 5](1).[rhodamine B]	3.65	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 5](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.20	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[oligo(ethylenediamino)-tethered organoselenium-bridged bis(b-cyclodextrin) der. 5](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid]	3.99	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003

orciprenaline sulfate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
512.70	4	4	2.36				JN_A_4	None		Not checked

SMILES: CC(C)[NH2+]CC(O)c1cc(C)ccc1C.CC(C)[NH2+]CC(O)c2cc(C)ccc2C.[O-][S]([O-])(=O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[orciprenaline sulfate]	2.01	1.34	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](2).[orciprenaline sulfate]	2.05	1.32	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004

organoselenium-bridged bis(b-cyclodextrin)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0250	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[organoselenium-bridged bis(b-cyclodextrin)](1).[acridine red]	3.52	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[organoselenium-bridged bis(b-cyclodextrin)](1).[neutral red]	3.37	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[organoselenium-bridged bis(b-cyclodextrin)](1).[brilliant green]	3.49	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[organoselenium-bridged bis(b-cyclodextrin)](1).[rhodamine B]	4.07	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[organoselenium-bridged bis(b-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.08	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[organoselenium-bridged bis(b-cyclodextrin)](1).[sodium 6-p-toluidino-2-naphthalenesulfonic acid]	4.14	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003

ornithine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
132.16	4	3	0.54				SF_C456	None		Not checked

SMILES: NCCC[C@H](N)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-a-Cyclodextrin](1).[ornithine]	2.14	0.68	9.4	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-a-Cyclodextrin](1).[ornithine]	2.26	1.17	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[ornithine]	2.28	1.34	9.4	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[ornithine]	2.57	1.39	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006

oxalic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
90.03	4	2	-0.84				JN_303	None		Not checked

SMILES: OC(=O)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[oxalic acid]	1.45	0.52			freezing point depression method, osmotic measurements	Masahiko Suzuki 1993

oxazepam

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
286.71	4	2	2.02				NT_b0107	None		Not checked

SMILES: OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[oxazepam]	2.31				phase solubility	Moyano, J. R. 1995
[b-Cyclodextrin](1).[oxazepam]	2.70				spectral shift method	Moyano, J. R. 1995

oxazepam

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
286.71	4	2	2.02				SF_C1733	None		Not checked

SMILES: OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[oxazepam ]	1.64	7.0	25.0	UV-vis spectroscopy	M. Otagiri 1983
[b-Cyclodextrin](1).[oxazepam ]	2.23	7.0	25.0	UV-vis spectroscopy	M. Otagiri 1983
[g-Cyclodextrin](1).[oxazepam ]	1.65	7.0	25.0	UV-vis spectroscopy	M. Otagiri 1983

oxyphenbutazone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
324.37	5	1	3.62				SF_C1179	None		Not checked

SMILES: CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](2).[oxyphenbutazone]	3.62	2.30	7.5	15.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](2).[oxyphenbutazone]	3.04	1.60	7.5	20.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](2).[oxyphenbutazone]	2.98	1.85	7.5	25.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](2).[oxyphenbutazone]	2.60	1.30	7.5	30.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](2).[oxyphenbutazone]	2.04	0.85	7.5	37.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[oxyphenbutazone]	2.71	1.85		15.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[oxyphenbutazone]	3.00	2.48		20.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[oxyphenbutazone]	2.71	1.78		25.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[oxyphenbutazone]	2.85	2.30		30.0	UV-vis spectroscopy	David Diaz 1998
[a-Cyclodextrin](1).[oxyphenbutazone]	2.85	2.00		37.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	3.26	2.48	7.5	15.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	3.08	2.00	7.5	20.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	3.00	1.30	7.5	25.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	2.99	1.90	7.5	30.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	2.78	2.00	7.5	37.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	1.00	-0.40		15.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	1.41			20.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	1.76	0.48		25.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	1.79	0.48		30.0	UV-vis spectroscopy	David Diaz 1998
[b-Cyclodextrin](1).[oxyphenbutazone]	1.74	0.48		37.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[oxyphenbutazone]	3.04	1.30		15.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[oxyphenbutazone]	2.38	1.48		20.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[oxyphenbutazone]	2.51	1.60		25.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[oxyphenbutazone]	2.69	1.95		30.0	UV-vis spectroscopy	David Diaz 1998
[g-Cyclodextrin](1).[oxyphenbutazone]	2.70	2.00		37.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	2.85	2.00	7.5	15.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	2.78	1.60	7.5	20.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	2.78	2.00	7.5	25.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	2.72	1.90	7.5	30.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	2.66	1.78	7.5	37.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	2.95	2.00		15.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	3.00	2.30		20.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	2.90	2.00		25.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	3.08	2.30		30.0	UV-vis spectroscopy	David Diaz 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[oxyphenbutazone]	3.04	2.48		37.0	UV-vis spectroscopy	David Diaz 1998

ozonide antimalarial

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C91	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[sulfobutylether-b-cyclodextrin](1).[ozonide antimalarial]	6.36	5.30	7.4	25.0	Isothermal Titration Calorimetry	Susan A. Charman 2006
[sulfobutylether-b-cyclodextrin](1).[ozonide antimalarial]	6.20	5.30	7.4	37.0	Isothermal Titration Calorimetry	Susan A. Charman 2006

p-(N,N-diethylamino)benzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
193.24	3	1	2.23				SF_C1367	None		Not checked

SMILES: CCN(CC)c1ccc(cc1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-(N,N-diethylamino)benzoic acid]	3.57	1.40	5.0		UV-vis spectroscopy	Minjoong Yoon 1996

p-Benzoquinone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
108.09	2	0	0.25				nt0079	None		Not checked

SMILES: O=C1C=CC(=O)C=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-Benzoquinone]	0.83			25.0		Kenneth A. Connors 1995

p-Methyl red-modified b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C887	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-Methyl red-modified b-CD]	2.30	1.0	25.0	Induced circular dichroism	Tetsuo Kuwabara 2002
[a-Cyclodextrin](1).[p-Methyl red-modified b-CD]	2.48	6.59	25.0	Induced circular dichroism	Tetsuo Kuwabara 2002
[b-Cyclodextrin](1).[p-Methyl red-modified b-CD]	1.63	1.0	25.0	Induced circular dichroism	Tetsuo Kuwabara 2002