OpenMolDB

pentanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.13	2	1	1.26				SF_C1424	None		Not checked

SMILES: CCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

pentanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.13	2	1	1.26				JN_30	None		Not checked

SMILES: CCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

pentobarbital

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
226.27	5	2	1.84				JN_292	None		Not checked

SMILES: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O

Supramolecules

Name	log K	SD	pH	Method	Ref
[a-Cyclodextrin](1).[pentobarbital]	2.72	1.52	9.9	freezing point depression method	Masahiko Suzuki 1993
[a-Cyclodextrin](1).[pentobarbital]	2.64			UV spectroscopy	Masahiko Suzuki 1993
[a-Cyclodextrin](2).[pentobarbital]	1.64	0.90	9.9	freezing point depression method	Masahiko Suzuki 1993
[a-Cyclodextrin](2).[pentobarbital]	1.62			UV spectroscopy	Masahiko Suzuki 1993

per-2,3-methylated per-6-thiolated BCD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0286	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[per-2,3-methylated per-6-thiolated BCD](1).[perchlorate ion (ClO4-)]	0.23		6.4		electrochemical masurements, cyclic voltammetry	Marcin Majda 2000

per-CO2-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0093	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[per-CO2-b-CD](1).[R-51-T3]	3.20	2.20				George W. Gokel 2003
[per-CO2-b-CD](1).[S-51-T3]	3.18	2.18				George W. Gokel 2003
[per-CO2-b-CD](1).[R-52-T3]	2.74	1.48				George W. Gokel 2003
[per-CO2-b-CD](1).[S-52-T3]	2.58	1.30				George W. Gokel 2003
[per-CO2-b-CD](1).[R-53-T3]	2.45	1.00				George W. Gokel 2003
[per-CO2-b-CD](1).[S-53-T3]	2.41	1.00				George W. Gokel 2003
[per-CO2-b-CD](1).[L-tris(1,10-phenanthroline) Ru(II) complex]	3.10	1.70	7.0	25.0	1H NMR titration	Koji Kano 2001
[per-CO2-b-CD](1).[L-tris(1,10-phenanthroline) Rh(III) complex]	3.18	1.78	7.0	25.0	1H NMR titration	Koji Kano 2001

per-NH3+-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0094	None

SMILES:

Supramolecules

Name	log K	SD	Ref
[per-NH3+-b-CD](1).[R-32-T3]	3.30	2.11	George W. Gokel 2003
[per-NH3+-b-CD](1).[S-32-T3]	3.34	2.11	George W. Gokel 2003
[per-NH3+-b-CD](1).[R-33-T3]	3.15	1.70	George W. Gokel 2003
[per-NH3+-b-CD](1).[S-33-T3]	3.36	1.95	George W. Gokel 2003
[per-NH3+-b-CD](1).[R-34-T3]	3.38	2.04	George W. Gokel 2003
[per-NH3+-b-CD](1).[S-34-T3]	3.39	2.11	George W. Gokel 2003
[per-NH3+-b-CD](1).[R-35-T3]	3.12	1.90	George W. Gokel 2003
[per-NH3+-b-CD](1).[S-35-T3]	3.32	2.20	George W. Gokel 2003

perchlorate ion (ClO4-)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_311	None

SMILES:

Supramolecules

Name	log K	SD	pH	Method	Ref
[a-Cyclodextrin](1).[perchlorate ion (ClO4-)]	1.92	1.05		freezing point depression method, osmotic measurements	Masahiko Suzuki 1993
[b-Cyclodextrin](1).[perchlorate ion (ClO4-)]	0.91	0.23		freezing point depression method, osmotic measurements	Masahiko Suzuki 1993
[g-Cyclodextrin](1).[perchlorate ion (ClO4-)]	0.73	0.15		freezing point depression method, osmotic measurements	Masahiko Suzuki 1993
[per-2,3-methylated per-6-thiolated BCD](1).[perchlorate ion (ClO4-)]	0.23		6.4	electrochemical masurements, cyclic voltammetry	Marcin Majda 2000

perfluoroalkylamide, "1a"

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_162	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[perfluoroalkylamide, "1a"]	3.46	2.00	10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](1).[perfluoroalkylamide, "1a"]	2.67	1.60	3.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](2).[perfluoroalkylamide, "1a"]	1.61	0.70	10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](2).[perfluoroalkylamide, "1a"]	2.26	1.48		25.0	UV-vis spectroscopy	Rita H. de Rossi 1995

perfluoroalkylamide, "1b"

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_163	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[perfluoroalkylamide, "1b"]	3.51	2.00	10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](1).[perfluoroalkylamide, "1b"]	3.30	2.00	3.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](2).[perfluoroalkylamide, "1b"]	1.93	0.78	10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](2).[perfluoroalkylamide, "1b"]	1.69	0.90		25.0	UV-vis spectroscopy	Rita H. de Rossi 1995

perfluoroalkylamide, "1c"

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_164	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[perfluoroalkylamide, "1c"]	3.20	2.00	10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](1).[perfluoroalkylamide, "1c"]	3.79	2.00		25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](2).[perfluoroalkylamide, "1c"]	1.36	0.48	10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](2).[perfluoroalkylamide, "1c"]	1.48	0.85	3.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995

perfluoroalkylamide, "1d"

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_165	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[perfluoroalkylamide, "1d"]	4.80	3.00		25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](2).[perfluoroalkylamide, "1d"]	2.00	1.00		25.0	UV-vis spectroscopy	Rita H. de Rossi 1995

perfluoroalkylamide, "1e"

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_166	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[perfluoroalkylamide, "1e"]	5.38		10.0	25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](1).[perfluoroalkylamide, "1e"]	5.00	4.00		25.0	UV-vis spectroscopy	Rita H. de Rossi 1995
[b-Cyclodextrin](2).[perfluoroalkylamide, "1e"]	1.30			25.0	UV-vis spectroscopy	Rita H. de Rossi 1995

perfluoroalkylamide, "1f"

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_167	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[perfluoroalkylamide, "1f"]	4.92	3.95		25.0	UV-vis spectroscopy	Rita H. de Rossi 1995

phenacetin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
179.22	3	1	2.12				SF_C790	None		Not checked

SMILES: CCOc1ccc(NC(C)=O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[phenacetin]	2.26	0.48	4.5	37.0	HPLC-method	Kaneto Uekama 2001
[b-Cyclodextrin](1).[phenacetin]	2.26		7.4	37.0	HPLC-method	J. Howard Rytting 2002

phenacetin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
179.22	3	1	2.12				SF_C878	None		Not checked

SMILES: CCOc1ccc(NC(C)=O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[G2-b-CD](1).[phenacetin]	2.33		7.4	37.0	HPLC-method	J. Howard Rytting 2002