OpenMolDB

deoxycholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.57	4	3	4.48				SF_C395	None		Not checked

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

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[NC0-b-CD](1).[deoxycholic acid]	4.15	7.0	25.0	Fluorescence spectroscopy	Hiroshi Ikeda 2005
[NC4-b-CD](1).[deoxycholic acid]	4.75	7.0	25.0	Fluorescence spectroscopy	Hiroshi Ikeda 2005
[NC0-g-CD](1).[deoxycholic acid]	5.34	7.0	25.0	Fluorescence spectroscopy	Hiroshi Ikeda 2005

deoxycholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.57	4	3	4.48				JN_439	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[deoxycholic acid]	4.08			25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990

deoxycholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.57	4	3	4.48				SF_C1448	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[phenolphthalein-modified b-CD](1).[deoxycholic acid ]	4.21		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998
[alizarin yellow-modified b-cyclodextrin](1).[deoxycholic acid ]	3.13		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998

dequalinium chloride

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
527.57	2	2	1.34				SF_C1633	None		Not checked

SMILES: [Cl-].[Cl-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[dequalinium chloride]	2.81	1.3	10.0	Fluorescence spectroscopy	Bo Tang 2005
[b-Cyclodextrin](1).[dequalinium chloride]	2.70	1.3	20.0	Fluorescence spectroscopy	Bo Tang 2005
[b-Cyclodextrin](1).[dequalinium chloride]	2.60	1.3	30.0	Fluorescence spectroscopy	Bo Tang 2005
[b-Cyclodextrin](1).[dequalinium chloride]	2.48	1.3	40.0	Fluorescence spectroscopy	Bo Tang 2005
[b-Cyclodextrin](1).[dequalinium chloride]	2.37	1.3	50.0	Fluorescence spectroscopy	Bo Tang 2005

dequalinium chloride

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
527.57	2	2	1.34				SF_C992	None		Not checked

SMILES: [Cl-].[Cl-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[S-S linked b-cyclodextrin dimer](1).[dequalinium chloride]	4.23		4.0	25.0	Fluorescence spectroscopy	Bo Tang 2005

derivative 5

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1334	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 1](1).[derivative 5]	10.00	9.00	7.0	25.0	Fluorescence spectroscopy	Ronald Breslow 1990

desipramine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
266.38	2	1	3.99				NT_a0050	None		Not checked

SMILES: CNCCCN1c2ccccc2CCc3ccccc13

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[desipramine]	3.31	2.30		25.0	conductivity measurments	Aicart, E. 2001

dexamethasone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.46	5	3	1.90				SF_C1703	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dexamethasone]	3.34	1.34	7.0	25.0	Phase solubility studies	Milind M. Narurkar 1991
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dexamethasone]	3.35	2.07	7.0	25.0	UV-vis spectroscopy	Milind M. Narurkar 1991

dexamethasone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.46	5	3	1.90				SF_C788	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[dexamethasone]	3.01				HPLC-method	Nicholas H. Snow 2001

dexamethasone acetate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
434.50	6	2	2.47				SF_C1704	None		Not checked

SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dexamethasone acetate]	3.35	2.05	6.0	25.0	Phase solubility studies	Milind M. Narurkar 1991
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dexamethasone acetate]	3.39	2.06	6.0	25.0	UV-vis spectroscopy	Milind M. Narurkar 1991
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[dexamethasone acetate]	3.36	1.94	7.0	25.0	Kinetic measurements	Milind M. Narurkar 1991
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[dexamethasone acetate]	0.48		6.0	25.0	Phase solubility studies	Milind M. Narurkar 1991
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[dexamethasone acetate]	1.23	0.90	6.0	25.0	UV-vis spectroscopy	Milind M. Narurkar 1991
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[dexamethasone acetate]	1.30	0.48	7.0	25.0	Kinetic measurements	Milind M. Narurkar 1991

di(2-ethylhexyl)-phthalate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
390.56	4	0	6.43				NT_b0120	None		Not checked

SMILES: CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[di(2-ethylhexyl)-phthalate]	7.54			25.0	fluorescence spectroscopy	Murai, Shoji 1998

di-2-(1-adamantyl)ethyl hydrogenophosphate in anionic form

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C49	None

SMILES:

Supramolecules

Name	log K	pH	Ref
[b-Cyclodextrin](1).[di-2-(1-adamantyl)ethyl hydrogenophosphate in anionic form]	5.36	7.0	Carlos Jaime 2006
[b-Cyclodextrin](2).[di-2-(1-adamantyl)ethyl hydrogenophosphate in anionic form]	3.64	7.0	Carlos Jaime 2006
[S-S linked b-cyclodextrin dimer](2).[di-2-(1-adamantyl)ethyl hydrogenophosphate in anionic form]	7.26	7.0	Carlos Jaime 2006

di-2-ethylhexyl phthalate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
390.56	4	0	6.43				NT_c0241	None		Not checked

SMILES: CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[di-2-ethylhexyl phthalate]	3.35		7.0	25.0	self-assembled monolayer	Hiromi Kitano 2000
[a-Cyclodextrin](1).[di-2-ethylhexyl phthalate]	5.07		7.0	25.0	UV-VIS	Hiromi Kitano 2000

di-Na 4-decyl 3-sulfonatosuccinate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C57	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[di-Na 4-decyl 3-sulfonatosuccinate]	3.15			25.0	Conductivity	Vincent C. Reinsborough 1989

di-Na 4-heptyl 3-sulfonatosuccinate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C54	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[di-Na 4-heptyl 3-sulfonatosuccinate]	2.69			25.0	Conductivity	Vincent C. Reinsborough 1989