OpenMolDB

4-methyl-1-isopropyl-2,3-diazabicyclo[2.2.2]oct-2-ene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.26	2	0	2.05				SF_C864	None		Not checked

SMILES: CC(C)C12CCC(C)(CC1)N=N2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-methyl-1-isopropyl-2,3-diazabicyclo[2.2.2]oct-2-ene]	2.95	2.18	7.0	25.0	UV-vis spectroscopy and NMR spetroscopy	Werner M. Nau 2002

4-methyl-1-pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.17	1	1	1.41				VR_C140	None		Not checked

SMILES: CC(C)CCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-methyl-1-pentanol]	2.18	0.60		25.0	Surface tension	Yoshihiro Saito 2000

4-methyl-2-pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.17	1	1	1.41				VR_C141	None		Not checked

SMILES: CC(C)CC(C)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-methyl-2-pentanol]	1.76	0.48		25.0	Surface tension	Yoshihiro Saito 2000

4-methyl-4-heptanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
130.23	1	1	2.34				SF_C1139	None		Not checked

SMILES: CCCC(C)(O)CCC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono[6-O-(1-benzotriazole)]-b-cyclodextrin](1).[4-methyl-4-heptanol]	2.11		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001
[mono[6-benzylseleno-6-deoxy]-b-cyclodextrin](1).[4-methyl-4-heptanol]	2.33		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001

4-methylbenzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
135.14	1	0	0.36				NT_c0225	None		Not checked

SMILES: Cc1ccc(cc1)C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-methylbenzoate]	1.93	0.40	7.0	25.0	capillary electrophoresis and HPLC	David M. Goodall 1997

4-methylbenzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
135.14	1	0	0.36				NT_c0228	None		Not checked

SMILES: Cc1ccc(cc1)C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

4-methylbenzylamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
121.18	1	1	2.15				JN_455	None		Not checked

SMILES: Cc1ccc(CN)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-methylbenzylamine]	2.08			25.0	spectrophotometry	Hans-Jürgen Buschmann 1997

4-methylcyclohexanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
114.19	1	1	1.56				SF_C1134	None		Not checked

SMILES: CC1CCC(O)CC1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono[6-O-(1-benzotriazole)]-b-cyclodextrin](1).[4-methylcyclohexanol]	2.14		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001
[mono[6-benzylseleno-6-deoxy]-b-cyclodextrin](1).[4-methylcyclohexanol]	2.61		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001

4-methylpentan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
100.16	1	0	1.62				JN_282	None		Not checked

SMILES: CC(C)CC(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-methylpentan-2-one]	1.27	-0.15	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[4-methylpentan-2-one]	1.90	0.54	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[4-methylpentan-2-one]	1.82	0.51	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

4-methylphenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
108.14	1	1	1.70				SF_C727	None		Not checked

SMILES: Cc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-methylphenol]	2.29		5.8	20.0	UV-vis spectroscopy; spectral displacement method	D. Landy 2000

4-n-Butylphenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.22	1	1	2.73				nt1052	None		Not checked

SMILES: CCCCc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-n-Butylphenol]	3.61			25.0		Kenneth A. Connors 1995

4-n-Propylphenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
136.19	1	1	2.34				nt1747	None		Not checked

SMILES: CCCc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-n-Propylphenol]	3.42			25.0		Kenneth A. Connors 1995

4-nitro aniline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.12	2	1	2.28				VR_C165	None		Not checked

SMILES: Nc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-nitro aniline]	2.49		7.0		UV/VIS Spectroscopy	Qing-Xhiang Guo 2001

4-nitro benzaldehyde

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
151.12	2	0	1.93				VR_C161	None		Not checked

SMILES: [O-][N+](=O)c1ccc(C=O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-nitro benzaldehyde]	2.02		7.0		UV/VIS Spectroscopy	Qing-Xhiang Guo 2001

4-nitro benzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
167.12	3	1	1.82				VR_C159	None		Not checked

SMILES: OC(=O)c1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-nitro benzoic acid]	2.47		7.0		UV/VIS Spectroscopy	Qing-Xhiang Guo 2001