OpenMolDB

bromobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
157.01	0	0	2.45				JN_104	None		Not checked

SMILES: Brc1ccccc1

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[bromobenzene]	2.73	1.23	25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998
[a-Cyclodextrin](1).[bromobenzene]	2.71	1.00	25.0		Qing-Xiang Guo 1998
[b-Cyclodextrin](1).[bromobenzene]	2.51	1.18	25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998
[b-Cyclodextrin](1).[bromobenzene]	2.49	1.00	25.0		Qing-Xiang Guo 1998

brompheniramine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
319.24	2	0	3.93				SF_C127	None		Not checked

SMILES: CN(C)CCC(c1ccc(Br)cc1)c2ccccn2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[brompheniramine]	1.48		7.0	20.0	NMR spectroscopy	Thomas J. Wenzel 2006
[indiscriminately carboxymethylated](1).[brompheniramine]	2.81		7.0	20.0	NMR spectroscopy	Thomas J. Wenzel 2006

budesonide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
430.53	6	2	2.72				SF_C1621	None		Not checked

SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[budesonide]	3.52	2.20	7.0	37.0	UV-vis spectroscopy	Helena M. Cabral Marques 2002

bupivacaine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
288.43	3	1	3.91				JN_40	None		Not checked

SMILES: CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[b-Cyclodextrin](1).[bupivacaine]	2.05	0.80	25.0	HPLC	Gilles Dollo 1996
[b-Cyclodextrin](1).[bupivacaine]	1.94		37.0	HPLC	Gilles Dollo 1996
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[bupivacaine]	2.39	0.94	25.0	HPLC	Gilles Dollo 1996
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[bupivacaine]	2.42	0.93	37.0	HPLC	Gilles Dollo 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[bupivacaine]	1.98	-0.10	25.0	HPLC	Gilles Dollo 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[bupivacaine]	2.01	-0.40	37.0	HPLC	Gilles Dollo 1996

bupivacaine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
288.43	3	1	3.91				JN_106	None		Not checked

SMILES: CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[SBE7-b-CD](1).[bupivacaine]	2.17	0.85		37.0	HPLC	Gilles Dollo 1998

butan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
72.11	1	0	0.99				JN_264	None		Not checked

SMILES: CCC(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[butan-2-one]	0.99	-0.42	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[butan-2-one]	0.97	-0.76	8.0	25.0	displacement of a fluorescent probe	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[butan-2-one]	0.89	-0.37	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[butan-2-one]	0.95	-0.39	8.0	25.0	displacement of a fluorescent probe	Oswald S.Tee 1996

butane-1,4-diol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
90.12	2	2	-0.25				SF_C1437	None		Not checked

SMILES: OCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[butane-1,4-diol]	0.90		7.0	25.0	Calorimetry	Giuseppina Castronuovo 1998

butanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.11	2	1	0.87				JN_29	None		Not checked

SMILES: CCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[butanoic acid]	4.93	4.15	11.3	25.0	calorimetry	Giuseppina Castronuovo 1996

butanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.11	2	1	0.87				SF_C1417	None		Not checked

SMILES: CCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[butanoic acid ]	2.25	0.90	1.3	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[butanoic acid ]	1.93	1.15	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998

butanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.11	2	1	0.87				SF_C1423	None		Not checked

SMILES: CCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

buthylphenyilalanine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_U_1	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[buthylphenyilalanine]	4.00		7.0	25.0	circular dichroism	Ronald Breslow 2003

butyl-methoxydibenzoylmethane

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
310.39	3	0	4.33				SF_C621	None		Not checked

SMILES: CCCCC(OC)(C(=O)c1ccccc1)C(=O)c2ccccc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[sulfobutylether-b-cyclodextrin](1).[butyl-methoxydibenzoylmethane]	3.34		7.0	25.0	HPLC-method	Santo Scalia 2004
[sulfobutylether-b-cyclodextrin](2).[butyl-methoxydibenzoylmethane]	1.08		7.0	25.0	HPLC-method	Santo Scalia 2004

butyldimethylbenzylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
272.22	0	0	0.07				SF_C1652	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[butyldimethylbenzylammonium bromide]	2.41	0.78		25.0	UV-vis spectroscopy	B. Tutaj 2005

butyric acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.11	2	1	0.87				SF_C433	None		Not checked

SMILES: CCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[butyric acid]	2.07	0.77	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[b-Cyclodextrin](1).[butyric acid]	2.08	1.76	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[g-Cyclodextrin](1).[butyric acid]	0.52	0.04	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[butyric acid]	1.66	0.61	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[butyric acid]	0.32	0.18	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[butyric acid]	0.18	-0.10	7.0	22.0	NMR titration	Daniel W. Armstrong 2006

c-HexCO2-

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1283	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[c-HexCO2-]	2.51	2.19	11.6	25.0	UV-vis spectroscopy	Oswald S. Tee 1993
[b-Cyclodextrin](1).[c-HexCO2-]	1.83	0.27	11.6	25.0	UV-vis spectroscopy	Oswald S. Tee 1993