OpenMolDB

cyclopropene derivative

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1346	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[BCD dimer derivative 2](1).[cyclopropene derivative]	8.54	7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 4](1).[cyclopropene derivative]	5.11		25.0	Circular dichroism spectroscopy	Ronald Breslow 1989
[BCD dimer derivative 4](1).[cyclopropene derivative]	8.85	7.0	25.0	Circular dichroism spectroscopy	Ronald Breslow 1989

cyclosporin A

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
1202.61	23	5	4.15				SF_C1812	None		Not checked

SMILES: CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[DIMEA](1).[cyclosporin A]	3.03	7.0	25.0	HPLC-method	Kaneto Uekama 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[cyclosporin A]	3.02	7.0	25.0	HPLC-method	Kaneto Uekama 1999
[DIMEA](2).[cyclosporin A]	1.18	7.0	25.0	HPLC-method	Kaneto Uekama 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](2).[cyclosporin A]	1.32	7.0	25.0	HPLC-method	Kaneto Uekama 1999

cyclosporin A

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
1202.61	23	5	4.15				SF_C549	None		Not checked

SMILES: CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[cyclosporin A]	2.46	7.0	25.0	HPLC method	Laura Matilainen 2006
[a-Cyclodextrin](1).[cyclosporin A]	1.68		25.0	HPLC-method	Yingqing Ran 2001
[a-Cyclodextrin](0.5).[cyclosporin A]	1.63	7.0	25.0	HPLC method	Laura Matilainen 2006
[2-O-(2-Hydroxy)propyl-a-Cyclodextrin](1).[cyclosporin A]	2.94	7.0	25.0	HPLC method	Laura Matilainen 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[cyclosporin A]	2.30	7.0	25.0	HPLC method	Laura Matilainen 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[cyclosporin A]	1.34		25.0	HPLC-method	Yingqing Ran 2001
[g-Cyclodextrin](1).[cyclosporin A]	1.82	7.0	25.0	HPLC method	Laura Matilainen 2006
[sulfobutylether-b-cyclodextrin](1).[cyclosporin A]	1.34	7.0	25.0	HPLC method	Laura Matilainen 2006

cyclosporin A

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
1202.61	23	5	4.15				SF_C600	None		Not checked

SMILES: CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](2).[cyclosporin A]	1.26			25.0	HPLC-method	Yingqing Ran 2001
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[cyclosporin A]	0.78			25.0	HPLC-method	Yingqing Ran 2001

cypermethrin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
416.30	4	0	6.18				SF_C592	None		Not checked

SMILES: CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[cypermethrin]	3.00		7.0	20.0	UV-vis spectroscopy	Judit Orgoványi 2005
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[cypermethrin]	3.30		7.0	20.0	UV-vis spectroscopy	Judit Orgoványi 2005

cysteine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
121.16	4	3	0.03				SF_C458	None		Not checked

SMILES: N[C@@H](CS)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-a-Cyclodextrin](1).[cysteine]	1.61	1.25	9.4	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[cysteine]	2.86	1.58	9.4	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[cysteine]	2.40	1.69	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006

d-Valerolactam

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
99.13	2	1	0.62				nt0867	None		Not checked

SMILES: C1CCNC(=O)C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[d-Valerolactam]	0.70			25.0		Kenneth A. Connors 1995

d-Valerolactam

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
99.13	2	1	0.62				nt1831	None		Not checked

SMILES: C1CCNC(=O)C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[d-Valerolactam]	1.40			25.0		Kenneth A. Connors 1995

d-camphor

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
152.23	1	0	2.40				SF_C1453	None		Not checked

SMILES: CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[phenolphthalein-modified b-CD](1).[d-camphor]	3.84		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998
[alizarin yellow-modified b-cyclodextrin](1).[d-camphor]	2.66		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998

d-fenchone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
152.23	1	0	2.40				SF_C1451	None		Not checked

SMILES: CC1(C)C2CCC(C)(C2)C1=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[phenolphthalein-modified b-CD](1).[d-fenchone]	3.65		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998

d-menthol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
156.27	1	1	2.44				SF_C1455	None		Not checked

SMILES: CC(C)C1CCC(C)CC1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[phenolphthalein-modified b-CD](1).[d-menthol ]	4.35		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998
[alizarin yellow-modified b-cyclodextrin](1).[d-menthol ]	2.96		9.4	25.0	Absorption and induced circular dichroism spectroscopy	Tetsuo Kuwabara 1998

danazol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
337.46	2	1	4.22				NT_b0164	None		Not checked

SMILES: C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[sulfobutylether-b-cyclodextrin](1).[danazol]	2.48			22.0	phase solubility	Moji Christianah Adeyeye 2001
[sulfobutylether-b-cyclodextrin](1).[danazol]	2.20			37.0	phase solubility	Moji Christianah Adeyeye 2001

dansyl-branched saccharide cyclophane

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C949	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[dansyl-branched saccharide cyclophane]	2.88	7.0	25.0	Fluorescence spectroscopy	Osamu Hayashida 2002
[b-Cyclodextrin](1).[dansyl-branched saccharide cyclophane]	2.89	7.0	25.0	Fluorescence spectroscopy	Osamu Hayashida 2002
[6-O-R-glucosyl-b-CD](1).[dansyl-branched saccharide cyclophane]	2.89	7.0	25.0	Fluorescence spectroscopy	Osamu Hayashida 2002
[6-O-R-maltosyl-b-CD](1).[dansyl-branched saccharide cyclophane]	2.78	7.0	25.0	Fluorescence spectroscopy	Osamu Hayashida 2002

dansyl-glycine-b-cyclodextrin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0309	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[dansyl-glycine-b-cyclodextrin](1).[sanguinarine]	5.76	3.90		25.0	Fluorescence spectroscopy	Gyu Heon Cho 1998

daunorubicin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
527.52	11	5	1.73				SF_C1741	None		Not checked

SMILES: COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[g-Cyclodextrin](1).[daunorubicin]	2.69	1.5	25.0	HPLC-method	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[daunorubicin]	2.32	1.5	50.0	HPLC-method	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[daunorubicin]	2.75	1.5	25.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[daunorubicin]	2.60	1.5	50.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[daunorubicin]	2.73	3.0	25.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[daunorubicin]	2.59	3.0	50.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[daunorubicin]	2.89	7.0	25.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[daunorubicin]	2.76	10.0	25.0	Circular dichroism spectroscopy	W. J. M. Underberg 1990
[g-Cyclodextrin](1).[daunorubicin]	2.81	10.0	25.0	UV-vis spectroscopy	W. J. M. Underberg 1990