OpenMolDB

Diphenylhydantoin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
252.27	4	0	2.79				nt1909	None		Not checked

SMILES: O=C1CN(C(=O)N1c2ccccc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[Diphenylhydantoin]	2.17			25.0		Kenneth A. Connors 1995

Diphenylhydantoin anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
251.26	3	1	2.21				nt1250	None		Not checked

SMILES: O=C(N1)[N-]C(C2=CC=CC=C2)(C3=CC=CC=C3)C1=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Diphenylhydantoin anion]	2.16			25.0		Kenneth A. Connors 1995

Diphenylpyraline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
281.39	2	0	3.82				nt0350	None		Not checked

SMILES: CN1CCC(CC1)OC(c2ccccc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Diphenylpyraline]	1.50			25.0		Kenneth A. Connors 1995

Diphenylpyraline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
281.39	2	0	3.82				nt1251	None		Not checked

SMILES: CN1CCC(CC1)OC(c2ccccc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Diphenylpyraline]	3.36			25.0		Kenneth A. Connors 1995

Diphenylpyraline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
281.39	2	0	3.82				nt1252	None		Not checked

SMILES: CN1CCC(CC1)OC(c2ccccc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

Diphenylpyraline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
281.39	2	0	3.82				nt1910	None		Not checked

SMILES: CN1CCC(CC1)OC(c2ccccc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[Diphenylpyraline]	2.89			25.0		Kenneth A. Connors 1995

Diphenylpyraline HCI

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1792	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[Diphenylpyraline HCI ]	2.55	1.27	7.0	25.0	Calorimetry	J. Keith Guillory 1991
[b-Cyclodextrin](1).[Diphenylpyraline HCI ]	3.36	2.12	7.0	25.0	Calorimetry	Bradley D. Anderson 1993
[a-Cyclodextrin](1).[Diphenylpyraline HCI ]	1.50	-0.10	7.0	25.0	Calorimetry	Bradley D. Anderson 1993
[g-Cyclodextrin](1).[Diphenylpyraline HCI ]	2.89	1.29	7.0	25.0	Calorimetry	Bradley D. Anderson 1993

Direct orange 39

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
299.28	5	1	4.14				JN_458	None		Not checked

SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)N)N=NS(=O)(=O)[O-].[Na+]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Direct orange 39]	1.99			25.0	spectrophotometry	Hans-Jürgen Buschmann 1997

Direct orange 40

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_459	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Direct orange 40]	2.10			25.0	spectrophotometry	Hans-Jürgen Buschmann 1997

Disodium 2,7-naphthalenedisulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
332.26	4	0	2.81				NT_b0124	None		Not checked

SMILES: [Na+].[Na+].[O-][S](=O)(=O)c1ccc2ccc(cc2c1)[S]([O-])(=O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	0.98	0.06	7.2	25.0	Calorimetry	Yu Liu 1998
[b-Cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	2.44	0.02	7.2	25.0	Calorimetry	Yu Liu 1998
[g-Cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	2.58	0.02	7.2	25.0	Calorimetry	Yu Liu 1998
[mono[6-(1-pyridinio)-6-deoxy]-a-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	2.56	0.07	7.2	25.0	Calorimetry	Yu Liu 1998
[mono[6-(1-pyridinio)-6-deoxy]-b-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	2.01	0.04	7.2	25.0	Calorimetry	Yu Liu 1998
[mono[6-(1-pyridinio)-6-deoxy]-g-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	1.92	0.06	7.2	25.0	Calorimetry	Yu Liu 1998
[mono-[6-(m-picolinyl)-6-deoxy]-b-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	3.68	0.03	7.2	25.0	Calorimetry	Yu Liu 1998
[mono-[6-(p-picolinyl)-6-deoxy]-b-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	3.86	0.06	7.2	25.0	Calorimetry	Yu Liu 1998
[mono-(6-anilino-6-deoxy)-b-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	1.92	0.05	7.2	25.0	Calorimetry	Yu Liu 1998
[mono-[6-(m-toluidino)-6-deoxy]-b-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	2.42	0.11	7.2	25.0	Calorimetry	Yu Liu 1998
[mono-[6-O-(8-quinolyl)]-b-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	2.54	0.05	7.2	25.0	Calorimetry	Yu Liu 1998
[mono-[6-[[(9-fluorenylamino)ethyl]amino]-6-deoxy]-b-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	2.64	0.04	7.2	25.0	Calorimetry	Yu Liu 1998
[mono-[6-[[[[(9-fluorenylamino)ethyl]amino]ethyl]amino]-6-deoxy]-b-cyclodextrin](1).[Disodium 2,7-naphthalenedisulfonate]	2.69	0.08	7.2	25.0	Calorimetry	Yu Liu 1998

Disoxaril

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
342.43	4	0	3.77				JN_F_1	None		Not checked

SMILES: Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[Disoxaril]	4.50	7.0	5.0	NMR spectroscopy, circular dichroism	Cinzia AnnaVentura 2006
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[Disoxaril]	4.46	7.0	15.0	NMR spectroscopy, circular dichroism	Cinzia AnnaVentura 2006
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[Disoxaril]	4.43	7.0	25.0	NMR spectroscopy, circular dichroism	Cinzia AnnaVentura 2006
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](2).[Disoxaril]	1.85	7.0	5.0	NMR spectroscopy, circular dichroism	Cinzia AnnaVentura 2006
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](2).[Disoxaril]	1.74	7.0	15.0	NMR spectroscopy, circular dichroism	Cinzia AnnaVentura 2006
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](2).[Disoxaril]	1.61	7.0	25.0	NMR spectroscopy, circular dichroism	Cinzia AnnaVentura 2006

Dithienylethene-tethered b-cyclodextrin dimer (closed form)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0054	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Dithienylethene-tethered b-cyclodextrin dimer (closed form)](2).[meso-tetrakis(4-sulfonatophenyl)porphyrin]	4.99	4.11	7.0	25.0	Isothermal titration calorymetry	Anthony L. Spek 2004

Dithienylethene-tethered b-cyclodextrin dimer (opened form)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0055	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Dithienylethene-tethered b-cyclodextrin dimer (opened form)](2).[meso-tetrakis(4-sulfonatophenyl)porphyrin]	6.52	5.60	7.0	25.0	Isothermal titration calorymetry	Anthony L. Spek 2004

Dns-D-Phe

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C566	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[Dns-D-Phe]	2.17				Capillary electrophoresis	Bezhan Chankvetadze 2004

Dns-D-Trp

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C568	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[Dns-D-Trp]	1.49				Capillary electrophoresis	Bezhan Chankvetadze 2004