OpenMolDB

3,3',4',5',7-pentahydroxy flavone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
302.24	6	5	1.99				SF_C948	None		Not checked

SMILES: Oc1ccc2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3,3',4',5',7-pentahydroxy flavone]	2.60		7.0	25.0	UV-vis spectroscopy	Tayade Pralhad 2004
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3,3',4',5',7-pentahydroxy flavone]	2.73		7.0	25.0	UV-vis spectroscopy	Tayade Pralhad 2004

3,3-Dimethyl-2-butanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.17	1	1	1.41				nt0310	None		Not checked

SMILES: CC(O)C(C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3,3-Dimethyl-2-butanol]	1.30			25.0		Kenneth A. Connors 1995

3,3-Dimethyl-2-butanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.17	1	1	1.41				nt1204	None		Not checked

SMILES: CC(O)C(C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3,3-Dimethyl-2-butanol]	2.75			25.0		Kenneth A. Connors 1995

3,3-dimethyl-1-butanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.17	1	1	1.41				VR_C139	None		Not checked

SMILES: CC(C)(C)CCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3,3-dimethyl-1-butanol]	1.89	0.70		25.0	Surface tension	Yoshihiro Saito 2000

3,3-dimethyl-2-butanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.17	1	1	1.41				SF_C1129	None		Not checked

SMILES: CC(O)C(C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono[6-O-(1-benzotriazole)]-b-cyclodextrin](1).[3,3-dimethyl-2-butanol]	2.69		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001
[mono[6-benzylseleno-6-deoxy]-b-cyclodextrin](1).[3,3-dimethyl-2-butanol]	2.19		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001

3,3-dimethylbutan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
100.16	1	0	1.62				JN_281	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3,3-dimethylbutan-2-one]	0.98	-0.44	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[3,3-dimethylbutan-2-one]	2.77	1.74	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3,3-dimethylbutan-2-one]	2.40	1.47	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

3,4,5-TrihydroxyBenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
170.12	5	4	0.50				nt1818	None		Not checked

SMILES: OC(=O)c1cc(O)c(O)c(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3,4,5-TrihydroxyBenzoic acid]	2.06			25.0		Kenneth A. Connors 1995

3,4,5-Trihydroxybenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
170.12	5	4	0.50				nt0860	None		Not checked

SMILES: OC(=O)c1cc(O)c(O)c(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3,4,5-Trihydroxybenzoic acid]	2.33			25.0		Kenneth A. Connors 1995

3,4,5-Trimethylphenyl acetate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
178.23	2	0	2.54				nt1822	None		Not checked

SMILES: CC(=O)Oc1cc(C)c(C)c(C)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3,4,5-Trimethylphenyl acetate]	2.30			25.0		Kenneth A. Connors 1995

3,4-Dihydroxybenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.12	4	3	0.80				nt0280	None		Not checked

SMILES: OC(=O)c1ccc(O)c(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3,4-Dihydroxybenzoic acid]	2.85			25.0		Kenneth A. Connors 1995

3,4-Dihydroxybenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.12	4	3	0.80				nt1188	None		Not checked

SMILES: OC(=O)c1ccc(O)c(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3,4-Dihydroxybenzoic acid]	2.66			25.0		Kenneth A. Connors 1995

3,4-Dihydroxycinnamic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
180.16	4	3	1.20				nt0284	None		Not checked

SMILES: OC(=O)C=Cc1ccc(O)c(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3,4-Dihydroxycinnamic acid]	3.34			25.0		Kenneth A. Connors 1995

3,4-Dihydroxycinnamic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
180.16	4	3	1.20				nt1189	None		Not checked

SMILES: OC(=O)C=Cc1ccc(O)c(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3,4-Dihydroxycinnamic acid]	2.57			25.0		Kenneth A. Connors 1995

3,4-Dihydroxycinnamic acid anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
179.15	3	2	-0.14				nt0285	None		Not checked

SMILES: O=C([O-])C=CC1=CC=C(O)C(O)=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3,4-Dihydroxycinnamic acid anion]	2.39			25.0		Kenneth A. Connors 1995

3,4-Dihydroxycinnamic acid anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
179.15	3	2	-0.14				nt1190	None		Not checked

SMILES: O=C([O-])C=CC1=CC=C(O)C(O)=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3,4-Dihydroxycinnamic acid anion]	2.56			25.0		Kenneth A. Connors 1995