OpenMolDB

hexavalent b-CD dimer-polymannoside conjugate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0019	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[hexavalent b-CD dimer-polymannoside conjugate](2).[docetaxel]	5.18		7.0	25.0	Phase Solubility studies	Carmen Ortiz Mellet 2004

hexavalent b-CD-glycodendrimer conjugates

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0020	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[hexavalent b-CD-glycodendrimer conjugates](1).[docetaxel]	3.60		7.0	25.0	Phase Solubility studies	Carmen Ortiz Mellet 2004

hexylamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
101.19	1	1	2.23				SF_C1518	None		Not checked

SMILES: CCCCCCN

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hexylamine ]	2.59	0.60	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

hexyldimethylbenzylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
300.28	0	0	0.85				SF_C1653	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[hexyldimethylbenzylammonium bromide]	2.85	1.67		25.0	UV-vis spectroscopy	B. Tutaj 2005

hexyltrimethylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
224.18	0	0	-0.72				SF_C153	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hexyltrimethylammonium bromide]	-4.36		7.0	25.0	NMR spectroscopy	Noriaki Funasaki 2003

high-mannose type oligosaccharide-branched CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0173	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[high-mannose type oligosaccharide-branched CD](1).[concanavalin A]	7.20	6.56	5.3	25.0	surface plasmon resonance	Kenjiro Hattori 1997

homatropine hydrobromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
356.25	4	1	-1.17				JN_A_3	None		Not checked

SMILES: [H+].[Br-].CN1C2CCC1CC(C2)OC(=O)C(O)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[homatropine hydrobromide]	1.54	1.28	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](2).[homatropine hydrobromide]	1.68	1.30	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004

homo-phenylalanine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1247	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[homo-phenylalanine]	1.91	0.95	6.0	20.0	Fluorescence spectroscopy	Wieslaw Wiczk 2005

honokiol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
266.33	2	2	4.22				SF_C844	None		Not checked

SMILES: Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[honokiol]	3.96	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[b-Cyclodextrin](1).[honokiol]	3.37	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[g-Cyclodextrin](1).[honokiol]	2.93	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[mono[6-(2-aminoethyleneamino)-6-deoxy]-β-cyclodextrin](1).[honokiol]	3.75	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[mono[6-(5-amino-3-azapentylamino)-6-deoxy]-β-cyclodextrin](1).[honokiol]	3.41	7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003

human growth hormone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1546	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[human growth hormone]	2.34		2.5	25.0	Fluorescence spectroscopy	Daniel Erik Otzen 2002

hydrocortisone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
362.46	5	3	1.78				SF_C1163	None		Not checked

SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hydrocortisone]	-3.20		7.4	30.0	HPLC-method	Nigel M. Davies 1997

hydrocortisone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
362.46	5	3	1.78				SF_C1681	None		Not checked

SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[hydrocortisone]	3.43		7.0	30.0	UV-vis spectroscopy	Ashim K. Mitra 1990
[b-Cyclodextrin](2).[hydrocortisone]	2.15		7.0	30.0	UV-vis spectroscopy	Ashim K. Mitra 1990

hydrocortisone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
362.46	5	3	1.78				JN_438	None		Not checked

SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[hydrocortisone]	2.68			25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990

hydrocortisone butyrate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
432.55	6	2	3.13				SF_C1743	None		Not checked

SMILES: CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)CO

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[hydrocortisone butyrate ]	2.51	4.0	20.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[a-Cyclodextrin](1).[hydrocortisone butyrate ]	2.45	4.0	30.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[a-Cyclodextrin](1).[hydrocortisone butyrate ]	2.40	4.0	37.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.43	4.0	20.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.25	4.0	30.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.16	4.0	37.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.23	4.0	25.0	Circular dichroism spectroscopy	In Koo Chun 1993
[b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.16	4.0	25.0	UV-vis spectroscopy	In Koo Chun 1993
[g-Cyclodextrin](1).[hydrocortisone butyrate ]	3.52	4.0	20.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[g-Cyclodextrin](1).[hydrocortisone butyrate ]	3.41	4.0	30.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[g-Cyclodextrin](1).[hydrocortisone butyrate ]	3.32	4.0	37.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[g-Cyclodextrin](1).[hydrocortisone butyrate ]	3.31	4.0	25.0	Circular dichroism spectroscopy	In Koo Chun 1993
[g-Cyclodextrin](1).[hydrocortisone butyrate ]	3.17	4.0	25.0	UV-vis spectroscopy	In Koo Chun 1993
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.92	4.0	20.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.79	4.0	30.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.72	4.0	37.0	Solubility method (UV-vis spectroscopy)	In Koo Chun 1993
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.78	4.0	25.0	Circular dichroism spectroscopy	In Koo Chun 1993
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[hydrocortisone butyrate ]	3.68	4.0	25.0	UV-vis spectroscopy	In Koo Chun 1993

hydroflumethiazide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
331.29	7	3	3.34				NT_c0208	None		Not checked

SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)(F)F

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[hydroflumethiazide]	1.45				phase solubility	Ahmed M. El-Sayed 1990
[b-Cyclodextrin](1).[hydroflumethiazide]	1.47				UV spectrophotometry	Ahmed M. El-Sayed 1990