OpenMolDB

3-Pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				nt0757	None		Not checked

SMILES: CCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-Pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				nt0758	None		Not checked

SMILES: CCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-Pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				nt1661	None		Not checked

SMILES: CCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-Pentanol]	1.73			25.0		Kenneth A. Connors 1995

3-Pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				nt1662	None		Not checked

SMILES: CCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1774	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[SBE7-b-CD](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.97	3.18	4.0	15.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[SBE7-b-CD](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.91	3.04	4.0	25.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[SBE7-b-CD](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.88	2.83	4.0	30.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[SBE7-b-CD](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.86	2.88	4.0	37.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.92	1.96	4.0	15.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.87	1.60	4.0	25.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.80	1.78	4.0	30.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.78	1.92	4.0	37.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[6-O-(alpha-Maltosyl)cyclomalto-heptaose](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.96	2.51	4.0	15.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[6-O-(alpha-Maltosyl)cyclomalto-heptaose](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.62	1.96	4.0	25.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[6-O-(alpha-Maltosyl)cyclomalto-heptaose](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.36	1.91	4.0	30.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[6-O-(alpha-Maltosyl)cyclomalto-heptaose](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.33	1.64	4.0	37.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.92	2.50	4.0	15.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.79	2.23	4.0	25.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.74	2.34	4.0	30.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.63	1.76	4.0	37.0	Circular dichroism spectroscopy	Kaneto Uekama 2003
[b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.63	1.70	4.0	37.0	Circular dichroism	K. Uekama 2001

3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C39	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[sulfobutylether-b-cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	4.74	2.40	4.0	37.0	Circular dichroism	K. Uekama 2001
[sulfobutylether-b-cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.71	2.48	6.0	37.0	Circular dichroism	K. Uekama 2001
[sulfobutylether-b-cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	3.48	2.63	7.4	37.0	Circular dichroism	K. Uekama 2001
[6-O-Monomaltosyl-b-Cyclodextrin](1).[3-[2-[4-(3-chloro-2-methylphenyl)-1-piperazinyl]ethyl]-5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazole dihydrochloride 3.5 hydrate]	2.34	1.60	4.0	37.0	Circular dichroism	K. Uekama 2001

3-acetyl-phenoxathiin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
242.29	3	0	4.15				SF_C873	None		Not checked

SMILES: CC(=O)c1ccc2Sc3ccccc3Oc2c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-acetyl-phenoxathiin]	3.89				Fluorescence spectroscopy	Mihaela Hillebrand 2002

3-aminobenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.14	3	2	1.55				SF_C639	None		Not checked

SMILES: Nc1cccc(c1)C(O)=O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-aminobenzoic acid]	2.33	7.0	30.0	UV-vis spectroscopy	N. Rajendiran 2006
[b-Cyclodextrin](1).[3-aminobenzoic acid]	2.54	7.0	30.0	Fluorescence spectroscopy	N. Rajendiran 2006
[b-Cyclodextrin](2).[3-aminobenzoic acid]	-2.41	7.0	30.0	UV-vis spectroscopy	N. Rajendiran 2006
[b-Cyclodextrin](2).[3-aminobenzoic acid]	-2.19	7.0	30.0	Fluorescence spectroscopy	N. Rajendiran 2006

3-aminonaphtalene-2,7-disulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
301.30	5	1	2.97				SF_C97	None		Not checked

SMILES: O=S(C1=C(N)C=C2C=CC(S(=O)([O-])=O)=CC2=C1)([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-aminonaphtalene-2,7-disulfonate]	1.58	0.94	3.0	25.0	Capillary electrophoresis	Wang-Hsien Ding 2004
[b-Cyclodextrin](1).[3-aminonaphtalene-2,7-disulfonate]	2.66	1.86	3.0	25.0	Capillary electrophoresis	Wang-Hsien Ding 2004
[b-Cyclodextrin](1).[3-aminonaphtalene-2,7-disulfonate]	2.64		9.2	25.0	Capillary electrophoresis	Wang-Hsien Ding 2004
[g-Cyclodextrin](1).[3-aminonaphtalene-2,7-disulfonate]	1.56	0.78	3.0	25.0	Capillary electrophoresis	Wang-Hsien Ding 2004
[g-Cyclodextrin](1).[3-aminonaphtalene-2,7-disulfonate]	1.37		9.2	25.0	Capillary electrophoresis	Wang-Hsien Ding 2004

3-bromo-1-propanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.99	1	1	0.76				SF_C1109	None		Not checked

SMILES: OCCCBr

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-bromo-1-propanol ]	1.34		6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

3-carboxyphenoxathiin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
244.27	4	1	3.64				SF_C874	None		Not checked

SMILES: OC(=O)c1ccc2Sc3ccccc3Oc2c1

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-carboxyphenoxathiin]	3.18	2.11		Fluorescence spectroscopy	Mihaela Hillebrand 2002
[b-Cyclodextrin](1).[3-carboxyphenoxathiin]	3.87	9.18		Fluorescence spectroscopy	Mihaela Hillebrand 2002
[b-Cyclodextrin](1).[3-carboxyphenoxathiin]	3.75	9.8	25.0	NMR spectroscopy	Andre Thevand 2003

3-carboxyphenoxathiin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
244.27	4	1	3.64				SF_C875	None		Not checked

SMILES: OC(=O)c1ccc2Sc3ccccc3Oc2c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-carboxyphenoxathiin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
244.27	4	1	3.64				SF_C926	None		Not checked

SMILES: OC(=O)c1ccc2Sc3ccccc3Oc2c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-chlorophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
128.56	1	1	2.05				SF_C779	None		Not checked

SMILES: Oc1cccc(Cl)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-chlorophenol]	2.30	1.20	2.0	20.0	UV-vis spectroscopy	Miguel A. Garcia-Garibay 2001
[a-Cyclodextrin](1).[3-chlorophenol]	2.51	1.15	2.0	20.0	NMR spectroscopy	Miguel A. Garcia-Garibay 2001
[b-Cyclodextrin](1).[3-chlorophenol]	2.30	1.67	2.0	20.0	UV-vis spectroscopy	Miguel A. Garcia-Garibay 2001
[b-Cyclodextrin](1).[3-chlorophenol]	2.48	1.08	7.0	20.0	NMR spectroscopy	Miguel A. Garcia-Garibay 2001

3-cyanophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
119.12	2	1	1.26				JN_52	None		Not checked

SMILES: Oc1cccc(c1)C#N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-cyanophenol]	2.04	1.48	3.05	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[b-Cyclodextrin](1).[3-cyanophenol]	1.56	1.30	3.05	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997