OpenMolDB

(b-CD)2se* {N,N'-bis(3A-deoxy-3A-b-cyclodextrin)sebacamide}

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0116	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)2se* {N,N'-bis(3A-deoxy-3A-b-cyclodextrin)sebacamide}](1).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	3.83	2.48	7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996

(b-CD)2su {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)succinamide}

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0117	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)2su {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)succinamide}](1).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	4.22	1.30	7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996

(b-CD)2su* {N,N'-bis(3A-deoxy-3A-b-cyclodextrin)succinamide}

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0118	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)2su* {N,N'-bis(3A-deoxy-3A-b-cyclodextrin)succinamide}](1).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	4.02	2.30	7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996

(b-CD)2ur {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)urea}

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0119	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[(b-CD)2ur {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)urea}](1).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	4.66	1.85	7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996
[(b-CD)2ur {N,N'-bis(6A-deoxy-6A-b-cyclodextrin)urea}](2).[6-(p-toluidino)-2-naphtalene-6-sulfonate]	3.97	2.60	7.0	25.0	fluorescence spectroscopy	Lincoln, Stephen F. 1996

({2-[4-(4,6-diamino-[1,3,5]triazin-2-ylamino)-phenyl]-[1,3,2]dithiarsolan-4-yl}-methanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C996	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[({2-[4-(4,6-diamino-[1,3,5]triazin-2-ylamino)-phenyl]-[1,3,2]dithiarsolan-4-yl}-methanol]	4.76	3.65	7.0	25.0	HPLC-method	Stephane Gibaud 2005
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[({2-[4-(4,6-diamino-[1,3,5]triazin-2-ylamino)-phenyl]-[1,3,2]dithiarsolan-4-yl}-methanol]	4.75	3.62	7.0	25.0	UV-vis spectroscopy	Stephane Gibaud 2005
[2-O-(2-Hydroxy)propyl-g-Cyclodextrin](1).[({2-[4-(4,6-diamino-[1,3,5]triazin-2-ylamino)-phenyl]-[1,3,2]dithiarsolan-4-yl}-methanol]	4.71	3.71	7.0	25.0	HPLC-method	Stephane Gibaud 2005
[2-O-(2-Hydroxy)propyl-g-Cyclodextrin](1).[({2-[4-(4,6-diamino-[1,3,5]triazin-2-ylamino)-phenyl]-[1,3,2]dithiarsolan-4-yl}-methanol]	4.73	3.73	7.0	25.0	UV-vis spectroscopy	Stephane Gibaud 2005

(±)-pulegone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
152.23	1	0	2.71				SF_C629	None		Not checked

SMILES: CC1CC(C(CC1)=C(C)C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[(±)-pulegone]	0.53			60.0	Gas chromatography	Monika Asztemborska 2005
[b-Cyclodextrin](1).[(±)-pulegone]	0.95			60.0	Gas chromatography	Monika Asztemborska 2005

(−)-trans-4R-(4'-fluorophenyl)-3S-((3',4'-methylenedioxyphenoxy)methyl)piperidine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
329.37	4	1	3.66				SF_C957	None		Not checked

SMILES: FC1=CC=C([C@H]2[C@H](COC3=CC(OCO4)=C4C=C3)CNCC2)C=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[(−)-trans-4R-(4'-fluorophenyl)-3S-((3',4'-methylenedioxyphenoxy)methyl)piperidine]	3.42	2.70	7.0	20.0	NMR spectroscopy	Andrea Bernini 2004
[b-Cyclodextrin](1).[(−)-trans-4R-(4'-fluorophenyl)-3S-((3',4'-methylenedioxyphenoxy)methyl)piperidine]	3.31	2.66	7.0	27.0	NMR spectroscopy	Andrea Bernini 2004

1 -anilinonaphthalene-8-sulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
298.34	3	1	4.64				SF_C1403	None		Not checked

SMILES: [O-][S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[1 -anilinonaphthalene-8-sulfonate]	2.57	1.90	6.8		Fluorescence spectroscopy	Brian D. Wagner 1998
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[1 -anilinonaphthalene-8-sulfonate]	2.63	1.85	6.8		Fluorescence spectroscopy	Brian D. Wagner 1998

1,1'-(a,w-decanediyl)bis(pyrazinium) diiodid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
554.25	2	0	-3.12				SF_C1150	None		Not checked

SMILES: [N+]1(CCCCCCCCCC[N+]2=CC=NC=C2)=CC=NC=C1.[I-].[I-]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,1'-(a,w-decanediyl)bis(pyrazinium) diiodid]	3.04	2.00	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

1,1'-(a,w-dodecanediyl)bis(pyrazinium) diiodid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
582.30	2	0	-2.34				SF_C1152	None		Not checked

SMILES: [N+]1(CCCCCCCCCCCC[N+]2=CC=NC=C2)=CC=NC=C1.[I-].[I-]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,1'-(a,w-dodecanediyl)bis(pyrazinium) diiodid]	3.51	2.87	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

1,1'-(a,w-nonanediyl)bis(pyrazinium) diiodid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
540.22	2	0	-3.51				SF_C1149	None		Not checked

SMILES: [N+]1(CCCCCCCCC[N+]2=CC=NC=C2)=CC=NC=C1.[I-].[I-]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,1'-(a,w-nonanediyl)bis(pyrazinium) diiodid]	2.11	1.85	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

1,1'-(a,w-octanediyl)bis(pyrazinium) diiodid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
526.20	2	0	-3.90				SF_C1148	None		Not checked

SMILES: [N+]1(CCCCCCCC[N+]2=CC=NC=C2)=CC=NC=C1.[I-].[I-]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,1'-(a,w-octanediyl)bis(pyrazinium) diiodid]	1.23	0.30	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

1,1'-(a,w-undecanediyl)bis(pyrazinium) diiodid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
568.28	2	0	-2.73				SF_C1151	None		Not checked

SMILES: [N+]1(CCCCCCCCCCC[N+]2=CC=NC=C2)=CC=NC=C1.[I-].[I-]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,1'-(a,w-undecanediyl)bis(pyrazinium) diiodid]	3.43	2.48	7.0	25.0	NMR spectroscopy	Donald H. Macartney 1994

1,1,2-trichloroethane

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
133.40	0	0	2.03				SF_C123	None		Not checked

SMILES: ClCC(Cl)Cl

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).[1,1,2-trichloroethane]	4.10		7.0	25.0	Fluorescence spectroscopy	Franc¸ois Delattre 2005

1,10-Dihydroxydecane

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
174.28	2	2	2.09				nt0286	None		Not checked

SMILES: OCCCCCCCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,10-Dihydroxydecane]	3.85			25.0		Kenneth A. Connors 1995