OpenMolDB

propanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
60.10	1	1	0.39				SF_C152	None		Not checked

SMILES: CCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

propantheline bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
448.39	3	0	1.73				SF_C1462	None		Not checked

SMILES: [Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[propantheline bromide]	1.90	37.0	Surface tension	Noriaki Funasaki 1999
[b-Cyclodextrin](1).[propantheline bromide]	3.53	37.0	Surface tension	Noriaki Funasaki 1999
[b-Cyclodextrin](2).[propantheline bromide]	3.08	37.0	Surface tension	Noriaki Funasaki 1999
[g-Cyclodextrin](1).[propantheline bromide]	2.36	37.0	Surface tension	Noriaki Funasaki 1999
[g-Cyclodextrin](0.5).[propantheline bromide]	1.85	37.0	Surface tension	Noriaki Funasaki 1999

propinoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C432	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[propinoic acid]	1.54	0.60	7.0	22.0	NMR titration	Daniel W. Armstrong 2006

propranolol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
259.34	3	2	2.97				NT_c0271	None		Not checked

SMILES: CC(C)NCC(O)COc1cccc2ccccc12

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[propranolol]	2.38	1.61	7.0	25.0	Calorimetry	Giuseppina Castronuovo 2006
[b-Cyclodextrin](1).[propranolol]	2.05	0.90	3.0	25.0	Calorimetry	Giuseppina Castronuovo 2006
[b-Cyclodextrin](1).[propranolol]	1.81	0.90	1.3	25.0	Calorimetry	Giuseppina Castronuovo 2006
[g-Cyclodextrin](1).[propranolol]	1.94	1.48	7.0	25.0	Calorimetry	Giuseppina Castronuovo 2006
[g-Cyclodextrin](1).[propranolol]	1.89	0.90	1.3	25.0	Calorimetry	Giuseppina Castronuovo 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[propranolol]	2.08	1.48	7.0	25.0	Calorimetry	Giuseppina Castronuovo 2006

propranolol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
259.34	3	2	2.97				SF_C776	None		Not checked

SMILES: CC(C)NCC(O)COc1cccc2ccccc12

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[heptakis(2,3-dimethyl-6-sulfate)-beta-CD](1).[propranolol]	1.66		4.0	20.0	Capillary electrophoresis	Jong Seong Kang 2004

propylbenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
120.19	0	0	2.64				SF_C122	None		Not checked

SMILES: CCCc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6I-(N-deoxy-b-cyclodextrin-6I-yl)-1-amido-3-substituted-7-pyridin-4-yl indolizine derivatives](1).[propylbenzene]	3.36		7.0	25.0	Fluorescence spectroscopy	Franc¸ois Delattre 2005

propyldimethylbenzylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
258.20	0	0	-0.32				SF_C1651	None		Not checked

SMILES: [Br-].CCC[N+](C)(C)Cc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[propyldimethylbenzylammonium bromide]	1.59			25.0	UV-vis spectroscopy	B. Tutaj 2005

protonated form of 6A-(3-Aminopropylamino)-6A-deoxy-BCD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0335	None

SMILES:

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[protonated form of 6A-(3-Aminopropylamino)-6A-deoxy-BCD](1).[Co2+]	2.50	0.20	25.0	pH titration	Stephen F. Lincoln 1994
[protonated form of 6A-(3-Aminopropylamino)-6A-deoxy-BCD](1).[Ni2+]	3.10	0.10	25.0	pH titration	Stephen F. Lincoln 1994
[protonated form of 6A-(3-Aminopropylamino)-6A-deoxy-BCD](1).[Cu2+]	3.09	0.04	25.0	pH titration	Stephen F. Lincoln 1994
[protonated form of 6A-(3-Aminopropylamino)-6A-deoxy-BCD](1).[Zn2+]	3.00	0.10	25.0	pH titration	Stephen F. Lincoln 1994

protriptylin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1822	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[protriptylin]	4.26	1.85	6.0	25.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[b-Cyclodextrin](1).[protriptylin]	4.61	2.60	6.0	5.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[b-Cyclodextrin](1).[protriptylin]	4.43	2.30	6.0	15.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[b-Cyclodextrin](1).[protriptylin]	4.04	2.00	6.0	37.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992
[a-Cyclodextrin](1).[protriptylin]	2.03	0.95	6.0	25.0	Measurements with ion selective electrode	Panayotis E. Macheras 1992

pullulanase

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_169	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin].[pullulanase]	4.11				UV difference spectroscopy, flow calorimetry	Bent W. Sigurskjold 1994
[b-Cyclodextrin].[pullulanase]	5.85				UV difference spectroscopy, flow calorimetry	Bent W. Sigurskjold 1994

putrescine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	2	2	1.08				SF_C440	None		Not checked

SMILES: NCCCCN

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[putrescine]	1.51	0.71	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[b-Cyclodextrin](1).[putrescine]	1.59	1.06	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[g-Cyclodextrin](1).[putrescine]	1.18	0.23	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[putrescine]	0.81	-0.05	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[putrescine]	1.91	0.83	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[putrescine]	0.94	0.08	7.0	22.0	NMR titration	Daniel W. Armstrong 2006

pyrene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
202.25	0	0	4.58				SF_C1262	None		Not checked

SMILES: c1cc2ccc3cccc4ccc(c1)c2c34

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[pyrene]	5.93				Fluorescence spectroscopy	Isiah M. Warner 1991
[b-Cyclodextrin](1).[pyrene]	1.64	0.82	7.0	21.0	Fluorescence spectroscopy	J. K. Thomas 1985
[b-Cyclodextrin](1).[pyrene]	2.15		7.0	25.0	Fluorescence spectroscopy	J. N. Demas 1993
[b-Cyclodextrin](1).[pyrene]	2.63	2.11	6.7	20.0	Fluorescence spectroscopy	Cornelia Bohne 1996
[g-Cyclodextrin](1).[pyrene]	1.30		7.0	25.0	Fluorescence spectroscopy	Takehlko Yorozu 1982
[g-Cyclodextrin](0.5).[pyrene]	6.70		7.0	25.0	Fluorescence spectroscopy	Takehlko Yorozu 1982
[g-Cyclodextrin](2).[pyrene]	2.30		7.0	25.0	Fluorescence spectroscopy	Takehlko Yorozu 1982
[ b-CD-epichlorohydrin oligomer](1).[pyrene]	2.08		7.0	25.0	Fluorescence spectroscopy	J. N. Demas 1993
[a-Cyclodextrin](1).[pyrene]	2.83		7.0	25.0	Fluorescence spectroscopy	J. N. Demas 1993
[b-Cyclodextrin](2).[pyrene]	3.15	2.60	6.7	20.0	Fluorescence spectroscopy	Cornelia Bohne 1996

pyrene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
202.25	0	0	4.58				JN_X_1	None		Not checked

SMILES: c1cc2ccc3cccc4ccc(c1)c2c34

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

pyrene-appended GCD (g-P1)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0287	None

SMILES:

Supramolecules

Name	log K	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[progesterone]	3.94	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[corticosterone]	2.74	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[cortisone]	2.93	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[prednisolone]	2.60	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[hydrocortisone]	2.68	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[deoxycholic acid]	4.08	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[chenodeoxycholic acid]	4.51	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[ursodeoxycholic acid]	4.63	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[cholic acid]	3.03	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[lithocholic acid]	5.69	25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[pyrene-appended GCD (g-P1)]	5.24	25.0	absorption spectroscopy	Akihiko Ueno 1990
[pyrene-appended GCD (g-P1)](1).[pyrene-appended GCD (g-P2)]	4.18	25.0	absorption spectroscopy	Akihiko Ueno 1990

pyrene-appended GCD (g-P1)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CD_001	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[pyrene-appended GCD (g-P1)]	5.24			25.0	absorption spectroscopy	Akihiko Ueno 1990