OpenMolDB

chenodeoxycholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.57	4	3	4.48				JN_440	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]3CC[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[pyrene-appended GCD (g-P1)](1).[chenodeoxycholic acid]	4.51			25.0	absorption and fluorescence spectroscopy	Akihiko Ueno 1990

chenodeoxycholic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.57	4	3	4.48				SF_C1447	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]3CC[C@]12C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[phenolphthalein-modified b-CD](1).[chenodeoxycholic acid ]	5.14		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998
[alizarin yellow-modified b-cyclodextrin](1).[chenodeoxycholic acid ]	3.96		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998

chiral N-imidazole derivative 1 (R enantiomer)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1003	None

SMILES:

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[chiral N-imidazole derivative 1 (R enantiomer)]	1.57	25.0	NMR spectroscopy	Claude Vaccher 2006
[b-Cyclodextrin](1).[chiral N-imidazole derivative 1 (R enantiomer)]	2.37	27.0	NMR spectroscopy	Claude Vaccher 2006
[g-Cyclodextrin](1).[chiral N-imidazole derivative 1 (R enantiomer)]	1.35	29.0	NMR spectroscopy	Claude Vaccher 2006
[Sulfated-b-Cyclodextrin](1).[chiral N-imidazole derivative 1 (R enantiomer)]	2.56	31.0	NMR spectroscopy	Claude Vaccher 2006

chiral N-imidazole derivative 1 (S enantiomer)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1004	None

SMILES:

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[chiral N-imidazole derivative 1 (S enantiomer)]	1.00	26.0	NMR spectroscopy	Claude Vaccher 2006
[b-Cyclodextrin](1).[chiral N-imidazole derivative 1 (S enantiomer)]	2.22	28.0	NMR spectroscopy	Claude Vaccher 2006
[g-Cyclodextrin](1).[chiral N-imidazole derivative 1 (S enantiomer)]	1.12	30.0	NMR spectroscopy	Claude Vaccher 2006
[Sulfated-b-Cyclodextrin](1).[chiral N-imidazole derivative 1 (S enantiomer)]	2.41	32.0	NMR spectroscopy	Claude Vaccher 2006

chitosan-b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0013	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[chitosan-b-CD].[MS-325]	5.49		7.0	25.0	Proton Relaxation Enhancement Method	Silvio Aime 2006
[chitosan-b-CD](1).[6-thiopurine]	3.23	2.48		25.0	UV/VIS Spectroscopy	Joel B. Alderete 2003

chitosan-g-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0014	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[chitosan-g-CD].[Gd-1]	6.32		7.0	25.0	Proton Relaxation Enhancement Method	Silvio Aime 2006

chlorambucil

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
304.21	3	1	3.38				SF_C1404	None		Not checked

SMILES: OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[chlorambucil]	2.86	1.48	7.35	40.0	HPLC-method	Thorsteinn Loftsson 1998
[sulfobutylether-b-cyclodextrin](1).[chlorambucil]	3.15	1.70	7.35	40.0	HPLC-method	Thorsteinn Loftsson 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[chlorambucil]	3.53	2.86	7.35	40.0	HPLC-method	Thorsteinn Loftsson 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[chlorambucil]	3.58	1.95	7.5	30.0	HPLC-method	Thorsteinn Loftsson 1999
[Acetylated-b-Cyclodextrin (DS ~7) water soluble](1).[chlorambucil]	3.42	1.60	7.35	40.0	HPLC-method	Thorsteinn Loftsson 1998
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[chlorambucil]	3.55	2.72	7.35	40.0	HPLC-method	Thorsteinn Loftsson 1998
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[chlorambucil]	3.94	2.91	4.15	37.0	UV spectroscopy	Yannis L. Loukas 1997

chlorambucil

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
304.21	3	1	3.38				SF_C1468	None		Not checked

SMILES: OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[chlorambucil]	3.73	2.04	7.5	30.0	HPLC-method	Thorsteinn Loftsson 1999
[g-Cyclodextrin](1).[chlorambucil]	2.54	1.00	7.5	30.0	HPLC-method	Thorsteinn Loftsson 1999
[g-Cyclodextrin](1).[chlorambucil]	3.49	2.69	4.15	37.0	UV spectroscopy	Yannis L. Loukas 1997
[glycerol ether of beta-cyclodextrin](1).[chlorambucil]	3.61	1.90	7.5	30.0	HPLC-method	Thorsteinn Loftsson 1999

chlorambucil

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
304.21	3	1	3.38				VR_C12	None		Not checked

SMILES: OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Soluble b-Cyclodextrin polymer](1).[chlorambucil]	3.80	2.58	4.15	37.0	UV spectroscopy	Yannis L. Loukas 1997

chlorbenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
112.56	0	0	2.34				SF_C119	None		Not checked

SMILES: Clc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6I-(N-deoxy-b-cyclodextrin-6I-yl)-1-amido-3-substituted-7-pyridin-4-yl indolizine derivatives](1).[chlorbenzene]	3.13		7.0	25.0	Fluorescence spectroscopy	Franc¸ois Delattre 2005

chlorobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
112.56	0	0	2.34				JN_103	None		Not checked

SMILES: Clc1ccccc1

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[chlorobenzene]	2.05	1.00	25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998
[a-Cyclodextrin](1).[chlorobenzene]	2.00	1.00	25.0		Qing-Xiang Guo 1998
[b-Cyclodextrin](1).[chlorobenzene]	2.27	1.08	25.0	Uv-vis and fluorescence spectroscopy	Qing-Xiang Guo 1998
[b-Cyclodextrin](1).[chlorobenzene]	2.20	1.00	25.0		Qing-Xiang Guo 1998

chlorogenic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
354.31	9	6	-0.65				SF_C23	None		Not checked

SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[chlorogenic acid]	2.67	1.41	7.0	25.0	Fluorescence Spectroscopy and Ferric Reducing/Antioxidant Power Assay (FRAP) techniques	Emilio Alvarez-Parrilla 2005

chlorogenic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
354.31	9	6	-0.65				JN_46	None		Not checked

SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.37	1.89	6.7	7.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.34	1.64	6.7	14.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.23	1.49	6.7	21.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.13	1.43	6.7	28.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	1.98	1.45	6.7	35.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	1.81	1.46	6.7	42.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.50	1.87	6.7	49.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996
[Soluble b-Cyclodextrin polymer](1).[chlorogenic acid]	2.40	1.76	6.7	56.0	HPLC, NMR, UV spectroscopy	Peter L. Irwin 1996

chlorpheniramine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
390.86	6	2	3.53				SF_C126	None		Not checked

SMILES: CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[chlorpheniramine]	1.48		7.0	20.0	NMR spectroscopy	Thomas J. Wenzel 2006
[indiscriminately carboxymethylated](1).[chlorpheniramine]	2.81		7.0	20.0	NMR spectroscopy	Thomas J. Wenzel 2006

chlorpromazine hydrochloride

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
355.33	3	0	1.96				SF_C1461	None		Not checked

SMILES: [H+].[Cl-].CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[chlorpromazine hydrochloride]	2.04	7.4	37.0	Surface tension	Noriaki Funasaki 1999
[a-Cyclodextrin](1).[chlorpromazine hydrochloride]	2.30		25.0	UV-vis spectroscopy	Noriaki Funasaki 1999
[b-Cyclodextrin](1).[chlorpromazine hydrochloride]	3.79	7.4	37.0	Surface tension	Noriaki Funasaki 1999
[b-Cyclodextrin](1).[chlorpromazine hydrochloride]	4.08		25.0	UV-vis spectroscopy	Noriaki Funasaki 1999
[b-Cyclodextrin](1).[chlorpromazine hydrochloride]	3.90		25.0	Circular dichroism spectroscopy	Noriaki Funasaki 1999
[g-Cyclodextrin](1).[chlorpromazine hydrochloride]	2.62	7.4	37.0	Surface tension	Noriaki Funasaki 1999
[g-Cyclodextrin](1).[chlorpromazine hydrochloride]	3.00		25.0	UV-vis spectroscopy	Noriaki Funasaki 1999