OpenMolDB

3-phenylpropionic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.17	2	1	1.70				SF_C1580	None		Not checked

SMILES: OC(=O)CCc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-(6-amino-6-deoxy)-b-CD](1).[3-phenylpropionic acid]	2.44	0.48	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002
[b-Cyclodextrin](1).[3-phenylpropionic acid]	2.21	0.60	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

3-phenylpropionic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.17	2	1	1.70				SF_C1117	None		Not checked

SMILES: OC(=O)CCc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-phenylpropionic acid ]	2.21	0.60	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000
[b-Cyclodextrin](1).[3-phenylpropionic acid ]	2.21	0.60	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

3-phenylpropionic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.17	2	1	1.70				SF_C1530	None		Not checked

SMILES: OC(=O)CCc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-phenylpyridine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
155.20	1	0	2.75				SF_C1306	None		Not checked

SMILES: c1ccc(cc1)c2cccnc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-phenylpyridine]	3.20	2.59	7.0	25.0	NMR spectroscopy	Dona1 H. Macartney 1993

3-s-Butyl-4-hydroxyphenylazobenzene-4-sulfonate anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt0130	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-s-Butyl-4-hydroxyphenylazobenzene-4-sulfonate anion]	2.90			25.0		Kenneth A. Connors 1995

3-t-Butyl-4-hydroxyphenylazobenzene-4-sulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
335.40	5	1	4.20				nt0133	None		Not checked

SMILES: CC(C)(C)C1C=C(C=CC1(O)[S]([O-])(=O)=O)N=Nc2ccccc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-t-Butyl-4-hydroxyphenylazobenzene-4-sulfonate]	3.04			25.0		Kenneth A. Connors 1995

3-t-Butyl-4-hydroxyphenylazobenzene-4-sulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
335.40	5	1	4.20				nt1051	None		Not checked

SMILES: CC(C)(C)C1C=C(C=CC1(O)[S]([O-])(=O)=O)N=Nc2ccccc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-t-Butyl-4-hydroxyphenylazobenzene-4-sulfonate]	3.23			25.0		Kenneth A. Connors 1995

3-t-Butyl-4-hydroxyphenylazobenzene-4-sulfonate anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt0131	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-t-Butyl-4-hydroxyphenylazobenzene-4-sulfonate anion]	2.92			25.0		Kenneth A. Connors 1995

3-t-Butyl-4-hydroxyphenylazobenzene-4-sulfonate anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt0132	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-t-Butyl-4-hydroxyphenylazobenzene-4-sulfonate anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt1050	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-t-Butyl-4-hydroxyphenylazobenzene-4-sulfonate anion]	3.53			25.0		Kenneth A. Connors 1995

3-t-Butylphenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.22	1	1	2.69				nt0134	None		Not checked

SMILES: CC(C)(C)c1cccc(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-t-Butylphenol]	1.47			25.0		Kenneth A. Connors 1995

3-t-Butylphenyl acetate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
192.25	2	0	2.91				nt0136	None		Not checked

SMILES: CC(=O)Oc1cccc(c1)C(C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-t-Butylphenyl acetate]	2.70			25.0		Kenneth A. Connors 1995

3-t-Butylphenyl acetate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
192.25	2	0	2.91				nt1053	None		Not checked

SMILES: CC(=O)Oc1cccc(c1)C(C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-t-Butylphenyl acetate]	3.89			25.0		Kenneth A. Connors 1995

3-tolylacetic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.17	2	1	1.62				SF_C1564	None		Not checked

SMILES: Cc1cccc(CC(O)=O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-(6-amino-6-deoxy)-b-CD](1).[3-tolylacetic acid]	1.73		6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002
[b-Cyclodextrin](1).[3-tolylacetic acid]	1.08	0.15	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

3a,12a-dihydroxy-5b-cholanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
392.57	4	3	4.48				VR_C35	None		Not checked

SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[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
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[3a,12a-dihydroxy-5b-cholanoic acid]	3.80	2.21		25.0	Isothermal Titration Calorimetry	Fredrik Ollila 2001