OpenMolDB

p-phenylenediamino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0257	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[p-phenylenediamino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[neutral red]	2.80	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[p-phenylenediamino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[acridine red]	4.65	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[p-phenylenediamino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[ammonium 8-anilino-1-naphthalenesulfonate]	3.17	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[p-phenylenediamino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[sodium-6-toluidino-2-naphthalenesulfonate]	3.79	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[p-phenylenediamino-bridged bis(6-amino-6-deoxy-β-cyclodextrin)](1).[rhodamine B]	3.83	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003

p-tert-butylbenzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
177.22	1	0	1.35				SF_C925	None		Not checked

SMILES: CC(C)(C)c1ccc(cc1)C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-tert-butylbenzoate]	4.10	2.48	7.5	25.0	Affinity capillary electrophoresis	Bart Jan Ravoo 2002

p-tert-butylphenol derivative

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1348	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 2](1).[p-tert-butylphenol derivative]	4.20	3.60	7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989

p-tolSO3-

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1278	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-tolSO3-]	1.23	0.60	11.6	25.0	UV-vis spectroscopy	Oswald S. Tee 1993

p-xylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
106.17	0	0	2.30				VR_C193	None		Not checked

SMILES: Cc1ccc(C)cc1

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-xylene]	2.12	1.26	25.0	GC (SHSGC)	É. Fenyvesi 2005
[b-Cyclodextrin](1).[p-xylene]	2.34	1.82	25.0	GC (SHSGC)	É. Fenyvesi 2005
[g-Cyclodextrin](1).[p-xylene]	1.51	1.36	25.0	GC (SHSGC)	É. Fenyvesi 2005
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[p-xylene]	2.48	1.70	25.0	GC (SHSGC)	É. Fenyvesi 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-xylene]	2.37	1.20	25.0	GC (SHSGC)	É. Fenyvesi 2005
[Acetylated-b-Cyclodextrin (DS ~7) water soluble](1).[p-xylene]	2.91	2.03	25.0	GC (SHSGC)	É. Fenyvesi 2005

paclitaxel

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
853.91	15	4	4.13				SF_C20	None		Not checked

SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[paclitaxel]	2.53	7.0	25.0	HPLC-method	Massimo Fresta 2002
[b-Cyclodextrin](1).[paclitaxel]	2.29	7.0	37.0	HPLC-method	Massimo Fresta 2002
[b-Cyclodextrin](1).[paclitaxel]	1.80	7.0	45.0	HPLC-method	Massimo Fresta 2002
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[paclitaxel]	2.61	7.0	25.0	HPLC-method	Massimo Fresta 2002
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[paclitaxel]	2.49	7.0	37.0	HPLC-method	Massimo Fresta 2002
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[paclitaxel]	2.43	7.0	45.0	HPLC-method	Massimo Fresta 2002
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[paclitaxel]	2.55	7.0	25.0	HPLC-method	Massimo Fresta 2002
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[paclitaxel]	2.35	7.0	37.0	HPLC-method	Massimo Fresta 2002
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[paclitaxel]	2.01	7.0	45.0	HPLC-method	Massimo Fresta 2002

paeonol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.17	3	1	1.60				SF_C675	None		Not checked

SMILES: COc1ccc(C(C)=O)c(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[paeonol]	3.52		7.0	25.0	isothermal titration calorimetry	De-Zhi Sun 2006

palmoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_358	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[palmoic acid]	2.32	0.30	10.8	25.0	fluorescence spectroscopy, circular dichroism	Koji Kano 1991
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[palmoic acid]	2.53	1.00	10.8	25.0	fluorescence spectroscopy, circular dichroism	Koji Kano 1991
[g-Cyclodextrin](1).[palmoic acid]	3.61	2.85	10.8	25.0	fluorescence spectroscopy, circular dichroism	Koji Kano 1991
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[palmoic acid]	2.40	1.00	10.8	25.0	fluorescence spectroscopy, circular dichroism	Koji Kano 1991

pancreatic a-amylase

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1509	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[pancreatic a-amylase]	2.19	6.9	30.0	UV-vis spectroscopy	Roger Koukiekolo 2001
[b-Cyclodextrin](1).[pancreatic a-amylase]	2.89	6.9	30.0	UV-vis spectroscopy	Roger Koukiekolo 2001
[g-Cyclodextrin](1).[pancreatic a-amylase]	2.54	6.9	30.0	UV-vis spectroscopy	Roger Koukiekolo 2001

papaverine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
339.39	5	0	3.86				NT_c0229	None		Not checked

SMILES: COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[papaverine]	1.97	7.4	37.0	Higuchi and Connors method	G. Puglisi 1998
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[papaverine]	2.19	7.4	37.0	Higuchi and Connors method	G. Puglisi 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[papaverine]	1.89	7.4	37.0	Higuchi and Connors method	G. Puglisi 1998

partially methylated crystallised b-cyclodextrin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0015	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[partially methylated crystallised b-cyclodextrin](1).[Methyl orange]	3.51	5.8	25.0	UV-Vis spectroscopy	Sophie Fourmentin 2006
[partially methylated crystallised b-cyclodextrin](1).[Eugenol]	2.60	5.8	25.0	UV-Vis spectroscopy	Sophie Fourmentin 2006
[partially methylated crystallised b-cyclodextrin](1).[Isoeugenol]	2.38	5.8	25.0	UV-Vis spectroscopy	Sophie Fourmentin 2006
[partially methylated crystallised b-cyclodextrin](1).[Benzyl alcohol]	1.76	5.8	25.0	UV-Vis spectroscopy	Sophie Fourmentin 2006
[partially methylated crystallised b-cyclodextrin](1).[Anisyl alcohol]	2.11	5.8	25.0	UV-Vis spectroscopy	Sophie Fourmentin 2006

pentan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
86.13	1	0	1.38				JN_265	None		Not checked

SMILES: CCCC(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[pentan-2-one]	1.59	0.13	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[pentan-2-one]	1.41	0.05	8.0	25.0	displacement of a fluorescent probe	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[pentan-2-one]	1.25	0.20	8.0	25.0	displacement of a fluorescent probe	Oswald S.Tee 1996

pentan-3-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
86.13	1	0	1.38				JN_269	None		Not checked

SMILES: CCC(=O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[pentan-3-one]	1.30	-0.28	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[pentan-3-one]	1.24	-0.15	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[pentan-3-one]	1.14	-0.05	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

pentane-1,5-diol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
104.15	2	2	0.14				SF_C1438	None		Not checked

SMILES: OCCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[pentane-1,5-diol]	1.49		7.0	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[pentane-1,5-diol]	2.15	0.30	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998

pentanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.13	2	1	1.26				SF_C1418	None		Not checked

SMILES: CCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[pentanoic acid]	2.78	1.41	1.3	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[pentanoic acid]	2.16	0.85	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[pentanoic acid]	5.16	3.85	11.3	25.0	calorimetry	Giuseppina Castronuovo 1996