OpenMolDB

chlorpyriphos

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
350.59	5	0	5.37				JN_198	None		Not checked

SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[chlorpyriphos]	1.95	1.45	4.0	20.0	fluorescence spectroscopy, photochemically induced fluorescence method	Jean-Jacques Aaron 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[chlorpyriphos]	2.06	1.28	4.0	20.0	fluorescence spectroscopy, photochemically induced fluorescence method	Jean-Jacques Aaron 1998

cholate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.57	5	4	3.45				SF_C495	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[N,N’-Bis(2-aminoethyl)-2,2’-biquinoline-4,4’-dicarboxamide-bridged bis-b-CD](2).[cholate]	4.05		7.2	25.0	UV-vis spectroscopy	Yu Liu 2003

cholate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.57	5	4	3.45				SF_C503	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD derivate](1).[cholate]	3.22		7.0	25.0	Fluorescence spectroscopy	Yu Liu 2004
[2,2’-Biquinoline-4,4’-dicarboxy-bridged bis(6-O-b-CyD)](1).[cholate]	3.73		7.0	25.0	Fluorescence spectroscopy	Yu Liu 2004
[N,N’-Bis(2-aminoethyl)-2,2’-biquinoline-4,4’-dicarboxamide-bridged bis-b-CD](1).[cholate]	4.05		7.0	25.0	Fluorescence spectroscopy	Yu Liu 2004
[N,N’-Bis(5-amino-3-azapentyl)-2,2’-biquinoline-4,4’-dicarboxamide-bridgedbis(6-amino-6-deoxy-b-CyD)](1).[cholate]	3.53		7.0	25.0	Fluorescence spectroscopy	Yu Liu 2004
[Bis(b-CyD)-CuII complex](1).[cholate]	4.48		7.0	25.0	Fluorescence spectroscopy	Yu Liu 2004

cholate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.57	5	4	3.45				SF_C507	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Bridged bis(b-CD)](1).[cholate]	3.61	1.92	7.2	25.0	Microcalorimetric titrations	Yu Liu 2004

cholate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.57	5	4	3.45				SF_C846	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cholate]	3.61	1.92	7.2	25.0	Microcalorimetric titrations	Yu Liu 2003
[mono-(6-amino-6-deoxy)-b-CD](1).[cholate]	4.05	1.88	7.2	25.0	Microcalorimetric titrations	Yu Liu 2003
[mono(6-carboxymethylamino-6-deoxy)-b-CD](1).[cholate]	3.68	1.90	7.2	25.0	Microcalorimetric titrations	Yu Liu 2003
[mono[6-(R(-))-1-hydroxymethylpropylamino)-6-deoxy]-b-CD](1).[cholate]	4.23	2.52	7.2	25.0	Microcalorimetric titrations	Yu Liu 2003

cholate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.57	5	4	3.45				SF_C975	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono[6-(9-anthrylformamido)ethyleneamino-6-deoxy]-b-cyclodextrin](1).[cholate]	4.07	2.20	7.2	25.0	Microcalorimetric titrations	Yu Liu 2004
[mono[6-(9-anthrylformamido)diethylenediamino-6-deoxy]-b-cyclodextrin](1).[cholate]	4.28	2.45	7.2	25.0	Microcalorimetric titrations	Yu Liu 2004
[mono[6-(9-anthrylformamido)triethylenetriamino-6-deoxy]-b-cyclodextrin](1).[cholate]	4.07	2.38	7.2	25.0	Microcalorimetric titrations	Yu Liu 2004

cholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.57	5	4	3.45				NT_a0023	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[cholic acid]	2.83		8.3	25.0	Absorption spectroscopy	Ueno, Akihiko 1997

cholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.57	5	4	3.45				SF_C393	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[NC0-b-CD](1).[cholic acid]	4.83		7.0	25.0	Fluorescence spectroscopy	Hiroshi Ikeda 2005
[NC4-b-CD](1).[cholic acid]	4.58		7.0	25.0	Fluorescence spectroscopy	Hiroshi Ikeda 2005
[NC0-g-CD](1).[cholic acid]	4.61		7.0	25.0	Fluorescence spectroscopy	Hiroshi Ikeda 2005

cholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
408.57	5	4	3.45				JN_442	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[cholic acid]	3.03			25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990

ciclopirox olamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
268.35	4	3	2.08				SF_C143	None		Not checked

SMILES: CC1=CC(=O)N(O)C(=C1)C2CCCCC2.NCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](2).[ciclopirox olamine]	2.09	0.06		30.0	PH metric titration	Moustafa M.G. Fouda 2006

cimetidine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
252.34	6	3	1.38				SF_C32	None		Not checked

SMILES: CN=C(NCCSCc1nc[nH]c1C)NC#N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cimetidine]	2.63		6.8	25.0	HPLC-method	Alamdar Ashnagar 2005
[b-CDNSC](1).[cimetidine]	2.67		6.8	25.0	HPLC-method	Alamdar Ashnagar 2005

cinchonidine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
294.39	3	1	3.10				SF_C883	None		Not checked

SMILES: OC(C1CC2CCN1CC2C=C)c3ccnc4ccccc34

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cinchonidine]	2.03		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[g-Cyclodextrin](1).[cinchonidine]	2.51		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[6,6'-trimethylenediseleno-bridged bis(b-cyclodextrin)s](1).[cinchonidine]	2.69		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003

cinchonine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
294.39	3	1	3.10				SF_C884	None		Not checked

SMILES: O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cinchonine]	2.07		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[g-Cyclodextrin](1).[cinchonine]	2.66		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003
[6,6'-trimethylenediseleno-bridged bis(b-cyclodextrin)s](1).[cinchonine]	2.40		7.2	25.0	Fluorescence spectroscopy	Yu Liu 2003

cis-1,2-Cyclohexanediol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.16	2	2	0.28				nt0241	None		Not checked

SMILES: O[C@H]1CCCC[C@H]1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[cis-1,2-Cyclohexanediol]	1.20			25.0		Kenneth A. Connors 1995
[a-Cyclodextrin](1).[cis-1,2-Cyclohexanediol]	1.59	0.30	7.0	25.0	Calorimetry	Giuseppina Castronuovo 2000

cis-1,2-Cyclohexanediol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.16	2	2	0.28				nt1128	None		Not checked

SMILES: O[C@H]1CCCC[C@H]1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[cis-1,2-Cyclohexanediol]	2.43			25.0		Kenneth A. Connors 1995