OpenMolDB

Vanillin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
152.15	3	1	1.21				nt0868	None		Not checked

SMILES: COc1cc(C=O)ccc1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Vanillin]	1.19			25.0		Kenneth A. Connors 1995

Vitamin A palmitate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
524.86	2	0	11.54				NT_c0204	None		Not checked

SMILES: CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](2).[Vitamin A palmitate]	2.27				phase solubility	Giovanni Filippo Palmieri 1992
[b-Cyclodextrin](1).[Vitamin A palmitate]	-2.66				Fluorescence analysis	Giovanni Filippo Palmieri 1992

Warfarin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
308.33	3	1	3.61				nt1832	None		Not checked

SMILES: CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Warfarin]	3.06			25.0		Kenneth A. Connors 1995

YGGFL

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
555.62	12	7	2.10				SF_C1832	None		Not checked

SMILES: CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[YGGFL]	1.30	0.48	7.0	20.0	Fluorescence spectroscopy	Frank V. Bright 1996
[a-Cyclodextrin](1).[YGGFL]	1.30	0.48	10.0	20.0	Fluorescence spectroscopy	Frank V. Bright 1996
[b-Cyclodextrin](1).[YGGFL]	2.09	1.18	7.0	20.0	Fluorescence spectroscopy	Frank V. Bright 1996

YIGSR

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
594.66	16	10	0.67				SF_C1831	None		Not checked

SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[YIGSR ]	1.30	0.60	7.0	20.0	Fluorescence spectroscopy	Frank V. Bright 1996
[a-Cyclodextrin](1).[YIGSR ]	1.28	0.60	10.0	20.0	Fluorescence spectroscopy	Frank V. Bright 1996
[b-Cyclodextrin](1).[YIGSR ]	2.35	1.00	7.0	20.0	Fluorescence spectroscopy	Frank V. Bright 1996

Z-L-Tyr

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
315.32	6	3	2.71				SF_C593	None		Not checked

SMILES: O=C(O)[C@H](CC1=CC=C(C=C1)O)NC(OCC2=CC=CC=C2)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Mono-3-(N-acrylamido)-3-deoxy-altro-b-cyclodextrin](2).[Z-L-Tyr]	2.00		8.0	10.0	NMR spectroscopy	Makoto Komiyama 2006

Z1-CD-1

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0105	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Z1-CD-1](1).[R-3-T3]	1.66	0.91				George W. Gokel 2003
[Z1-CD-1](1).[S-3-T3]	1.54	0.76				George W. Gokel 2003

Z1-CD-2

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0106	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Z1-CD-2](1).[R-31-T3]	1.73	0.88				George W. Gokel 2003
[Z1-CD-2](1).[S-31-T3]	1.63	0.86				George W. Gokel 2003

Ziprasidone mesylate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
563.09	11	5	4.34				NT_c0200	None		Not checked

SMILES: O.O.O.C[S](O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[sulfobutylether-b-cyclodextrin](1).[Ziprasidone mesylate]	2.98		3.8		CD, NMR, phase solubility	Yesook Kim 1998

Zn-tri-t-butylphenoxy-mono-sulfophenoxy-phthalocyanine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1171	None

SMILES:

Supramolecules

Name	log K	SD	pH	Method	Ref
[2,2'N-b-cyclodextrin dimers der. 7a](1).[Zn-tri-t-butylphenoxy-mono-sulfophenoxy-phthalocyanine]	5.52	4.70	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[2,2'N-b-cyclodextrin dimers der. 7b](1).[Zn-tri-t-butylphenoxy-mono-sulfophenoxy-phthalocyanine]	5.11	4.48	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[2,2'N-b-cyclodextrin dimers der. 7c](1).[Zn-tri-t-butylphenoxy-mono-sulfophenoxy-phthalocyanine]	7.18	6.48	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[2,2'N-b-cyclodextrin dimers der. 7d](1).[Zn-tri-t-butylphenoxy-mono-sulfophenoxy-phthalocyanine]	6.61	5.95	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[6,6'S-b-cyclodextrin dimers](1).[Zn-tri-t-butylphenoxy-mono-sulfophenoxy-phthalocyanine]	6.60	5.85	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[Zn-tri-t-butylphenoxy-mono-sulfophenoxy-phthalocyanine]	4.83	4.11	9.0	Fluorescence spectroscopy	A. Ruebner 1997

Zn2+

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_402	None

SMILES: [Zn++]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[6A-(3-Aminopropylamino)-6A-deoxy-BCD](1).[Zn2+]	4.96	0.08		25.0	pH titration	Stephen F. Lincoln 1994
[protonated form of 6A-(3-Aminopropylamino)-6A-deoxy-BCD](1).[Zn2+]	3.00	0.10		25.0	pH titration	Stephen F. Lincoln 1994

[(NC)5Fe(apa)Fe(CN)5]6-

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1194	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[[(NC)5Fe(apa)Fe(CN)5]6-]	2.90	2.34	7.0	25.0	UV-vis spectroscopy	Donal H. Macartney 2000

[(NC)5Fe(azp)Fe(CN)5]6-

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1192	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[[(NC)5Fe(azp)Fe(CN)5]6-]	3.11	1.90	7.0	25.0	UV-vis spectroscopy	Donal H. Macartney 2000
[b-Cyclodextrin](1).[[(NC)5Fe(azp)Fe(CN)5]6-]	2.16	1.70	7.0	25.0	UV-vis spectroscopy	Donal H. Macartney 2000

[(NC)5Fe(bpe)Fe(CN)5]6-

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1191	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[[(NC)5Fe(bpe)Fe(CN)5]6-]	1.85	1.20	7.0	25.0	UV-vis spectroscopy	Donal H. Macartney 2000
[b-Cyclodextrin](1).[[(NC)5Fe(bpe)Fe(CN)5]6-]	2.32	1.64	7.0	25.0	UV-vis spectroscopy	Donal H. Macartney 2000
[b-Cyclodextrin](1).[[(NC)5Fe(bpe)Fe(CN)5]6-]	2.45	1.54	7.0	25.0	NMR spectroscopy	Donal H. Macartney 2000

[(NC)5Fe(pca)Fe(CN)5]6-

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1193	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[[(NC)5Fe(pca)Fe(CN)5]6-]	2.88	2.11	7.0	25.0	UV-vis spectroscopy	Donal H. Macartney 2000
[b-Cyclodextrin](1).[[(NC)5Fe(pca)Fe(CN)5]6-]	2.45	1.81	7.0	25.0	UV-vis spectroscopy	Donal H. Macartney 2000