OpenMolDB

1-pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				SF_C1120	None		Not checked

SMILES: CCCCCO

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[1-pentanol ]	1.80	7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001
[mono[6-O-(1-benzotriazole)]-b-cyclodextrin](1).[1-pentanol ]	2.15	7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001
[mono[6-benzylseleno-6-deoxy]-b-cyclodextrin](1).[1-pentanol ]	1.57	7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001

1-pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				SF_C1216	None		Not checked

SMILES: CCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1-pentanol ]	2.46		7.0	25.0	Modified static head-space gas chromatography method	Yoshihiro Saito 2004
[a-Cyclodextrin](1).[1-pentanol ]	2.51				Spectrophotometry	Yoshihiro Saito 2004
[a-Cyclodextrin](1).[1-pentanol ]	2.58				Surface tension	Yoshihiro Saito 2004
[a-Cyclodextrin](1).[1-pentanol ]	2.46	0.60	7.0	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

1-pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				SF_C1514	None		Not checked

SMILES: CCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

1-phenylethanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
122.16	1	1	1.74				JN_289	None		Not checked

SMILES: CC(O)c1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1-phenylethanol]	1.12	-0.31	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[1-phenylethanol]	2.02	0.44	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[1-phenylethanol]	2.19	0.87	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

1-propanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
60.10	1	1	0.39				SF_C1295	None		Not checked

SMILES: CCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6-O-a-D-glucosyl-b-CD](1).[1-propanol]	1.26		7.0	22.0	Fluorescence spectroscopy	Daniel G. Nocera 1993

1-propanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
60.10	1	1	0.39				SF_C1409	None		Not checked

SMILES: CCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1-propanol]	1.43		7.0	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[1-propanol]	1.97	0.70	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[1-propanol]	2.17	1.11	1.3	25.0	Calorimetry	Giuseppina Castronuovo 1998

1-propanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
60.10	1	1	0.39				SF_C165	None		Not checked

SMILES: CCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[1-propanol]	0.97	-0.30	1.0	25.0	UV-vis spectroscopy	L. Garcia-Rio 2005
[b-Cyclodextrin](1).[1-propanol]	0.65	0.23	6.9	25.0	Titration calorimetry	Robert N. Goldberg 1994

1-propanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
60.10	1	1	0.39				VR_C90	None		Not checked

SMILES: CCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
474.58	8	1	2.57				SF_C591	None		Not checked

SMILES: CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	2.18	0.70	8.7	30.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	2.23	1.48	7.0	30.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	1.23	0.60	3.6	30.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	1.93	1.00	6.7	30.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	2.15	0.60	8.2	30.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	1.62	0.90	12.1	30.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	2.30	1.36	8.7	21.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	2.26	0.95	8.7	25.5	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	2.18	0.70	8.7	31.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	2.16	0.85	8.7	37.5	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	2.05	1.04	8.7	45.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	1.83	0.60	8.7	30.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[g-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	1.66	1.28	8.7	30.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006
[a-Cyclodextrin](1).[1-{[3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d] pyrimidin-5-yl)-4-ethoxyphenyl] sulfonyl}-4-methylpiperazine]	1.63	1.30	8.7	30.0	UV-vis spectroscopy	Mahmoud M. Al Omari 2006

10-(4-Bromo-1-naphthoyl)-n-decyltrimethylammonium

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
433.44	1	0	7.00				nt1032	None		Not checked

SMILES: C[N+](C)(C)CCCCCCCCCCC(=O)c1ccc(Br)c2ccccc12

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[10-(4-Bromo-1-naphthoyl)-n-decyltrimethylammonium]	2.77			25.0		Kenneth A. Connors 1995

10-deoxoartemisinin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
268.35	4	1	2.42				SF_C1778	None		Not checked

SMILES: C[C@H]1CC2C[C@@](C)(O)OCC23OOC[C@H](C)C=C3C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[10-deoxoartemisinin]	2.16		7.4	28.0	HPLC-method	Christy M. Wyandt 2003

10-methyl-12H-benzo(a)phenothiazine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
263.36	2	1	5.49				JN_174	None		Not checked

SMILES: Cc1ccc2Sc3ccc4ccccc4c3Nc2c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[10-methyl-12H-benzo(a)phenothiazine]	1.15	0.85		20.0	fluorescence spectroscopy	Jean-Jacques Aaron 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[10-methyl-12H-benzo(a)phenothiazine]	1.70	1.04		20.0	fluorescence spectroscopy	Jean-Jacques Aaron 2006

11-(ferrocenylcarbonyloxy)undecanethiol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
417.41	4	2	6.74				NT_b0121	None		Not checked

SMILES: [CH-]1C=CC=C1.C1=CC(=C(O)OCCCCCCCCCCCS)C=C1.[Fe]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin].[11-(ferrocenylcarbonyloxy)undecanethiol]	4.56	3.60	6.0	20.0	cyclic voltammetric	Leech, Donal 1998

11-Amino-undecanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
201.31	3	2	3.24				JN_13	None		Not checked

SMILES: NCCCCCCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[11-Amino-undecanoic acid]	6.34	4.30	6.7	25.0	microcalorimetry	Giuseppina Castronuovo 1995

11-methyl-12H-benzo(a)phenothiazine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
263.36	2	1	5.49				JN_70	None		Not checked

SMILES: Cc1cccc2Sc3ccc4ccccc4c3Nc12

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[11-methyl-12H-benzo(a)phenothiazine]	2.07	0.48		20.0	fluorescence spectroscopy	Jean-Jacques Aaron 2006