OpenMolDB

ketoprofen

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
254.28	3	1	3.11				SF_C604	None		Not checked

SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](2).[ketoprofen]	2.57	9.0	30.0	HPLC-method	E. Antoniadou-Vyza 2005
[b-Cyclodextrin](2).[ketoprofen]	2.57	10.0	37.0	HPLC-method	E. Antoniadou-Vyza 2005
[b-Cyclodextrin](2).[ketoprofen]	2.56	11.0	45.0	HPLC-method	E. Antoniadou-Vyza 2005
[b-Cyclodextrin](2).[ketoprofen]	2.55	12.0	52.0	HPLC-method	E. Antoniadou-Vyza 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprofen]	3.17	13.0	30.0	HPLC-method	E. Antoniadou-Vyza 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprofen]	3.11	14.0	37.0	HPLC-method	E. Antoniadou-Vyza 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprofen]	2.74	15.0	45.0	HPLC-method	E. Antoniadou-Vyza 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprofen]	2.39	16.0	52.0	HPLC-method	E. Antoniadou-Vyza 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprofen]	2.83	3.0	32.0	HPLC-method	Prakash Vaman Rao Diwan 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprofen]	2.11	6.0	32.0	HPLC-method	Prakash Vaman Rao Diwan 2002
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[ketoprofen]	3.67	17.0	25.0	HPLC-method	E. Antoniadou-Vyza 2005
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[ketoprofen]	3.44	18.0	30.0	HPLC-method	E. Antoniadou-Vyza 2005
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[ketoprofen]	3.43	19.0	37.0	HPLC-method	E. Antoniadou-Vyza 2005
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[ketoprofen]	3.32	20.0	45.0	HPLC-method	E. Antoniadou-Vyza 2005
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[ketoprofen]	3.15	21.0	52.0	HPLC-method	E. Antoniadou-Vyza 2005

ketoprofen

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
254.28	3	1	3.11				SF_C806	None		Not checked

SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

ketoprofen

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
254.28	3	1	3.11				SF_C994	None		Not checked

SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD polymer](1).[ketoprofen]	2.72	1.95	5.7	25.0	HPLC-method	Mitsuru Hashida 2005

ketoprophen

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
508.56	6	2	6.21				SF_C1165	None		Not checked

SMILES: C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O.C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.29	2.30	15.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.21	2.20	20.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.16	2.15	25.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.11	2.11	30.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.97	1.95	40.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.16	2.18	26.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.16	2.18	27.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.14	2.15	28.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.19	2.20	29.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.15	2.15	36.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.20	2.20	37.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.18	2.18	38.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.19	2.20	42.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.18	2.18	43.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.16	2.11	44.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	3.16	2.11	45.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.62	1.60	31.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.63	1.60	32.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.64	1.60	33.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.72	1.70	34.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.74	1.78	35.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.62	1.60	39.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.59	1.60	41.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.75	1.78	46.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.74	1.78	47.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.69	1.70	48.0	Potentiometric measurements	E. Aicart 1997
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[ketoprophen]	2.73	1.70	49.0	Potentiometric measurements	E. Aicart 1997

ketoprophen

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
508.56	6	2	6.21				SF_C1166	None		Not checked

SMILES: C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O.C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

l-Borneol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.25	1	1	2.19				nt1019	None		Not checked

SMILES: CC1(C)C2CCC1(C)[C@H](O)C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[l-Borneol]	3.08			25.0		Kenneth A. Connors 1995

l-camphor

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
152.23	1	0	2.40				SF_C1454	None		Not checked

SMILES: CC1(C)C2CC[C@]1(C)C(=O)C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[phenolphthalein-modified b-CD](1).[l-camphor]	4.09		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998
[alizarin yellow-modified b-cyclodextrin](1).[l-camphor]	2.59		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998

l-fenchone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
152.23	1	0	2.40				SF_C1452	None		Not checked

SMILES: CC1(C)C2CCC(C)(C2)C1=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[phenolphthalein-modified b-CD](1).[l-fenchone ]	3.65		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998

l-menthol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
156.27	1	1	2.44				SF_C1456	None		Not checked

SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[phenolphthalein-modified b-CD](1).[l-menthol ]	4.43		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998
[alizarin yellow-modified b-cyclodextrin](1).[l-menthol ]	3.00		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998

lactic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
90.08	3	2	-0.55				SF_C437	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[lactic acid]	1.37	0.72	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[lactic acid]	0.56	0.04	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[lactic acid]	2.51	1.50	7.0	22.0	NMR titration	Daniel W. Armstrong 2006

lactic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
90.08	3	2	-0.55				VR_C124	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[lactic acid ]	0.20			28.0	HPLC	E. Fenyvesi 1999

lanthanide (III) chelates of 1,4,7,10-tertraazacyclododecane-1,4,7,10-tetraacetate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C197	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[lanthanide (III) chelates of 1,4,7,10-tertraazacyclododecane-1,4,7,10-tetraacetate]	1.00	0.30	7.0	25.0	Isothermal calorimetry	Margarida Bastos 2003

lanthanide (III) chelates of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetramethylenephosphonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C196	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[lanthanide (III) chelates of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetramethylenephosphonate]	1.20	0.30	7.0	25.0	Isothermal calorimetry	Margarida Bastos 2003

levomenthol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
156.27	1	1	2.44				NT_c0246	None		Not checked

SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O

Supramolecules

Name	log K	SD	pH	Method	Ref
[βCD-co-epichlorhydrin polymer](1).[levomenthol]	2.30	1.48	7.0	Higuchi and Connors method	Noelle Martine Gosselet 2002
[βCD-co-epichlorhydrin polymer partially modified with trimethylammonium groups (pβCD/EPN+).](1).[levomenthol]	2.30	1.48	5.6	Higuchi and Connors method	Noelle Martine Gosselet 2002
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[levomenthol]	2.29	1.46	7.0	Higuchi and Connors method	Noelle Martine Gosselet 2002

lidocaine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
234.34	3	1	2.66				SF_C993	None		Not checked

SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD polymer](1).[lidocaine]	0.84	-0.22	5.7	25.0	HPLC-method	Mitsuru Hashida 2005