OpenMolDB

O-methyl-b-tyrosine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
195.22	4	2	1.87				SF_C1241	None		Not checked

SMILES: N[C@H](C1=CC=C(OC)C=C1)CC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[O-methyl-b-tyrosine]	1.28	0.78	6.0	20.0	Fluorescence spectroscopy	Wieslaw Wiczk 2005

O6-benzylguanine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
241.25	5	2	2.10				SF_C895	None		Not checked

SMILES: Nc1nc(OCc2ccccc2)c3[nH]cnc3n1

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[sulfobutylether-b-cyclodextrin](1).[O6-benzylguanine]	2.75	7.0	25.0	HPLC-method	Valentino J. Stella 1995
[sulfobutylether-b-cyclodextrin](1).[O6-benzylguanine]	2.53	7.0	50.0	HPLC-method	Valentino J. Stella 1995
[sulfobutylether-b-cyclodextrin](1).[O6-benzylguanine]	2.49	2.2	50.0	HPLC-method	Valentino J. Stella 1995
[sulfobutylether-b-cyclodextrin](1).[O6-benzylguanine]	2.43	4.8	50.0	HPLC-method	Valentino J. Stella 1995

Octakis(2,3,6-tri-O-Methyl)-g-Cyclodextrin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CY-3003	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Octakis(2,3,6-tri-O-Methyl)-g-Cyclodextrin](1).[L-tryptophan]	2.77	2.02	8.0	18.0	UV-vis spectroscopy	Andrzej Temeriusz 2006
[Octakis(2,3,6-tri-O-Methyl)-g-Cyclodextrin](1).[5,10,15-tris(3,5-dicarboxylatophenyl)-20-phenylporphyrin]	4.46	3.00	7.0	25.0	Isothermal titration calorimetry	Koji Kano 2005

Octanedioic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
174.19	4	2	1.50				SF_C1380	None		Not checked

SMILES: OC(=O)CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Octanedioic acid]	1.97	0.48	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1997
[a-Cyclodextrin](1).[Octanedioic acid]	2.46	0.90	1.3	25.0	Calorimetry	Giuseppina Castronuovo 1997

Octanedioic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
174.19	4	2	1.50				SF_C1387	None		Not checked

SMILES: OC(=O)CCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

Octanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
144.21	2	1	2.43				SF_C988	None		Not checked

SMILES: CCCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[Octanoic acid ]	3.10	1.48	11.3	25.0	Calorimetry	Giuseppina Castronuovo 2005

Octyl sulfit ion (OctSO3-)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_236	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Octyl sulfit ion (OctSO3-)]	3.01			25.0	conductometry	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[Octyl sulfit ion (OctSO3-)]	2.97	2.06	11.6	25.0	inhibition kinetics method	Oswald S.Tee 1996

Orange II

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
350.32	5	1	4.95				JN_AI_4	None		Not checked

SMILES: C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)S(=O)(=O)[O-])O.[Na+]

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Orange II]	3.39	23.0	electrospray ionization mass spectrometry, Uv-vis and fluorescence spectroscopy	Hanqi Zhang 2006
[a-Cyclodextrin](0.5).[Orange II]	6.34	23.0	electrospray ionization mass spectrometry, Uv-vis and fluorescence spectroscopy	Hanqi Zhang 2006
[b-Cyclodextrin](1).[Orange II]	4.40	23.0	electrospray ionization mass spectrometry, Uv-vis and fluorescence spectroscopy	Hanqi Zhang 2006
[b-Cyclodextrin](0.5).[Orange II]	6.76	23.0	electrospray ionization mass spectrometry, Uv-vis and fluorescence spectroscopy	Hanqi Zhang 2006

Orange II.

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_460	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Orange II.]	1.59			25.0	spectrophotometry	Hans-Jürgen Buschmann 1997

Orange IV.

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_461	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Orange IV.]	2.64			25.0	spectrophotometry	Hans-Jürgen Buschmann 1997

Orphenadrine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
269.38	2	0	3.66				nt0736	None		Not checked

SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Orphenadrine]	1.55			25.0		Kenneth A. Connors 1995

Orphenadrine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
269.38	2	0	3.66				nt1651	None		Not checked

SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Orphenadrine]	3.11			25.0		Kenneth A. Connors 1995

Orphenadrine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
269.38	2	0	3.66				nt1966	None		Not checked

SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[Orphenadrine]	2.98			25.0		Kenneth A. Connors 1995

Orphenadrine HCI

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1790	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[Orphenadrine HCI ]	2.38	0.60	7.0	25.0	Calorimetry	J. Keith Guillory 1991
[b-Cyclodextrin](1).[Orphenadrine HCI ]	3.11	1.93	7.0	25.0	Calorimetry	Bradley D. Anderson 1993
[a-Cyclodextrin](1).[Orphenadrine HCI ]	1.55	-0.22	7.0	25.0	Calorimetry	Bradley D. Anderson 1993
[g-Cyclodextrin](1).[Orphenadrine HCI ]	2.98	2.06	7.0	25.0	Calorimetry	Bradley D. Anderson 1993

Oxalic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
90.03	4	2	-0.84				nt0737	None		Not checked

SMILES: OC(=O)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Oxalic acid]	1.40			25.0		Kenneth A. Connors 1995