OpenMolDB

allylbenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
118.18	0	0	2.42				SF_C546	None		Not checked

SMILES: C=CCc1ccccc1

Supramolecules

Name	log K	Ref
[a-Cyclodextrin](1).[allylbenzene]	2.35	Kasi Pitchumani 2005
[b-Cyclodextrin](1).[allylbenzene]	2.50	Kasi Pitchumani 2005
[g-Cyclodextrin](1).[allylbenzene]	2.51	Kasi Pitchumani 2005

alprostadil

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
354.48	5	3	3.48				SF_C1237	None		Not checked

SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[alprostadil]	2.98	2.11	7.0	27.0	NMR spectroscopy	Tore Ramstad 2005
[a-Cyclodextrin](1).[alprostadil]	2.85	1.81	7.2	27.0	Capillary electrophoresis	Tore Ramstad 2005
[a-Cyclodextrin](1).[alprostadil]	2.81	1.71	7.2	30.0	Capillary electrophoresis	Tore Ramstad 2005
[a-Cyclodextrin](1).[alprostadil]	2.73	1.43	7.2	37.0	Capillary electrophoresis	Tore Ramstad 2005

alprostadil

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
354.48	5	3	3.48				SF_C619	None		Not checked

SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

amantadine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
187.71	1	1	-0.38				SF_C86	None		Not checked

SMILES: [Cl-].NC12CC3CC(CC(C3)C1)C2.[H+]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[amantadine]	3.95		7.0	25.0	Isothermal microcalorimetry titration	Gaio Paradossi 2006

amantadine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
187.71	1	1	-0.38				SF_C882	None		Not checked

SMILES: [Cl-].NC12CC3CC(CC(C3)C1)C2.[H+]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[amantadine]	2.34		7.0	24.5	Capillary electrophoresis	Sam Fong Yau Li 2003

amide derivative

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1343	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 2](1).[amide derivative]	4.38	3.60	7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989

aminobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
93.13	1	1	1.85				JN_96	None		Not checked

SMILES: Nc1ccccc1

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[aminobenzene]	1.16	0.04	25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998
[a-Cyclodextrin](1).[aminobenzene]	0.94	-0.92			Qing-Xiang Guo 1998
[b-Cyclodextrin](1).[aminobenzene]	1.93	0.40	25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998

amitriptylin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
277.40	1	0	4.17				SF_C1818	None		Not checked

SMILES: CN(C)CCC=C1c2ccccc2CCc3ccccc13

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[amitriptylin]	4.38	1.70	6.0	25.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[b-Cyclodextrin](1).[amitriptylin]	4.79	2.48	6.0	5.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[b-Cyclodextrin](1).[amitriptylin]	4.58	2.00	6.0	15.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[b-Cyclodextrin](1).[amitriptylin]	4.17	1.78	6.0	37.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[a-Cyclodextrin](1).[amitriptylin]	1.79		6.0	25.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992

amitriptyline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
277.40	1	0	4.17				NT_a0051	None		Not checked

SMILES: CN(C)CCC=C1c2ccccc2CCc3ccccc13

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[amitriptyline]	3.50	2.48		25.0	conductivity measurments	Aicart, E. 2001
[a-Cyclodextrin](1).[amitriptyline]	2.05	0.85		25.0	conductivity measurments	Aicart, E. 2001

amlodipine enantiomer(2)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_206	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[sulfobutylether-b-cyclodextrin](1).[amlodipine enantiomer(2)]	2.78	1.85	3.95	17.0	HPLC	Anthony F. Fell 1998

ammonia

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C459	None

SMILES: N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-b-Cyclodextrin](1).[ammonia]	1.29	0.68	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[ammonia]	0.36	-0.10	7.0	22.0	NMR titration	Daniel W. Armstrong 2006

ammonium 8-anilino-1-naphthalenesulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
316.37	3	2	5.02				SF_C468	None		Not checked

SMILES: [NH4+].[O-][S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[ammonium 8-anilino-1-naphthalenesulfonate]	2.01	7.2	25.0	Fluorescence spectroscopy	Liu Yu 2004
[b-Cyclodextrin](1).[ammonium 8-anilino-1-naphthalenesulfonate]	2.01	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[L-cystine bridged bis-b-CD](2).[ammonium 8-anilino-1-naphthalenesulfonate]	2.64	7.2	25.0	Fluorescence spectroscopy	Liu Yu 2004

ammonium 8-anilino-1-naphthalenesulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
316.37	3	2	5.02				SF_C499	None		Not checked

SMILES: [NH4+].[O-][S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[N-(benzoaza-15-crown-5)acylaminomethylene tethered 6-diethylenetriamino-6-deoxy-b-CD](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.51	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2004
[4′,5′-dimethylene-benzo-15-crown-5 tethered 6-diethylenetriamino-6-deoxy-b-CD](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.23	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2004
[N-(benzoaza-15-crown-5)acylaminomethylene tethered 6-diethylenetriamino-6-deoxy-b-CD](2).[ammonium 8-anilino-1-naphthalenesulfonate]	3.54	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2004
[4′,5′-dimethylene-benzo-15-crown-5 tethered 6-diethylenetriamino-6-deoxy-b-CD](2).[ammonium 8-anilino-1-naphthalenesulfonate]	3.93	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2004

ammonium 8-anilino-1-naphthalenesulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
316.37	3	2	5.02				SF_C749	None		Not checked

SMILES: [NH4+].[O-][S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[6,6'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	2.83	7.2	25.0	Fluorescence spectroscopy	Yoshihisa Inoue 1999
[2,2'-Trimethylenediseleno-Bridged Bis-(b-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.23	7.2	25.0	Fluorescence spectroscopy	Yoshihisa Inoue 1999
[6,6'-o-Phenylenediseleno-bridged bis(b-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.11	7.2	25.0	Fluorescence spectroscopy	Yoshihisa Inoue 1999
[Pt (IV) Complexes of Bis(b-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.78	7.2	25.0	Fluorescence spectroscopy	Yoshihisa Inoue 1999
[L-Met-b-CD](1).[ammonium 8-anilino-1-naphthalenesulfonate]	2.75	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2000
[L-Pro-b-CD](1).[ammonium 8-anilino-1-naphthalenesulfonate]	2.29	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2000
[L-Ile-b-CD](1).[ammonium 8-anilino-1-naphthalenesulfonate]	2.27	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2000

ammonium 8-anilino-1-naphthalenesulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
316.37	3	2	5.02				SF_C825	None		Not checked

SMILES: [NH4+].[O-][S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[organoselenium-bridged bis(b-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.08	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. 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. 5](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.20	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[metallobridged bis(b-cyclodextrin)s der. 6](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.51	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[metallobridged bis(b-cyclodextrin)s der. 7](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.64	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[metallobridged bis(b-cyclodextrin)s der. 8](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.76	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003
[metallobridged bis(b-cyclodextrin)s der. 9](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.39	7.2	25.0	UV-vis spectroscopy	Yu Liu 2003